Molecule SMILES: CC1CC(C=O)C1(C)C
Rotational constants A, B, C (GHz): 2.47326, 1.15953, 1.00645
Dipole moment mu (Debye): 3.0222
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1326.8124
Zero-point vibrational energy (Hartree): 0.203055
Internal energy at 0 K (Hartree): -388.303266
Internal energy at 298.15 K (Hartree): -388.292937
Enthalpy at 298.15 K (Hartree): -388.291992
Free energy at 298.15 K (Hartree): -388.338461
Heat capacity at 298.15 K (cal/mol K): 38.609
Atomization energy at 0 K (kcal/mol): -2171.6134937011
Atomization energy at 298.15 K (kcal/mol): -2185.5736864241
Atomization enthalpy at 298.15 K (kcal/mol): -2198.613950953
Atomization free energy at 298.15 K (kcal/mol): -2017.7018512351