Molecule SMILES: CC12C3CC1C(=O)C2C3
Rotational constants A, B, C (GHz): 2.42231, 1.6739, 1.55396
Dipole moment mu (Debye): 3.2988
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 992.6088
Zero-point vibrational energy (Hartree): 0.159987
Internal energy at 0 K (Hartree): -385.876904
Internal energy at 298.15 K (Hartree): -385.869286
Enthalpy at 298.15 K (Hartree): -385.868342
Free energy at 298.15 K (Hartree): -385.908689
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1904.7527412711
Atomization energy at 298.15 K (kcal/mol): -1916.8598999171
Atomization enthalpy at 298.15 K (kcal/mol): -1927.528807935
Atomization free energy at 298.15 K (kcal/mol): -1775.4432166591