Molecule SMILES: CC1CC(=O)C(C)(C)C1
Rotational constants A, B, C (GHz): 2.41271, 1.30002, 1.0676
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1279.9358
Zero-point vibrational energy (Hartree): 0.204408
Internal energy at 0 K (Hartree): -388.343937
Internal energy at 298.15 K (Hartree): -388.334046
Enthalpy at 298.15 K (Hartree): -388.333101
Free energy at 298.15 K (Hartree): -388.378204
Heat capacity at 298.15 K (cal/mol K): 37.886
Atomization energy at 0 K (kcal/mol): -2197.13491224
Atomization energy at 298.15 K (kcal/mol): -2211.3699539051
Atomization enthalpy at 298.15 K (kcal/mol): -2224.410218434
Atomization free energy at 298.15 K (kcal/mol): -2042.640941422