Molecule SMILES: CC1=CC(C(=O)C1)(C)C
Rotational constants A, B, C (GHz): 2.48043, 1.33317, 1.08007
Dipole moment mu (Debye): 2.6652
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1243.6564
Zero-point vibrational energy (Hartree): 0.180212
Internal energy at 0 K (Hartree): -387.141858
Internal energy at 298.15 K (Hartree): -387.132064
Enthalpy at 298.15 K (Hartree): -387.13112
Free energy at 298.15 K (Hartree): -387.176202
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -2070.6711409431
Atomization energy at 298.15 K (kcal/mol): -2083.1899454931
Atomization enthalpy at 298.15 K (kcal/mol): -2095.044845521
Atomization free energy at 298.15 K (kcal/mol): -1929.5964500901