Molecule SMILES: CC(C)C1(C)CC1C=O
Rotational constants A, B, C (GHz): 2.28672, 1.13245, 0.96804
Dipole moment mu (Debye): 3.3674
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1372.6446
Zero-point vibrational energy (Hartree): 0.202892
Internal energy at 0 K (Hartree): -388.302459
Internal energy at 298.15 K (Hartree): -388.29187
Enthalpy at 298.15 K (Hartree): -388.290926
Free energy at 298.15 K (Hartree): -388.337887
Heat capacity at 298.15 K (cal/mol K): 39.274
Atomization energy at 0 K (kcal/mol): -2171.1070939381
Atomization energy at 298.15 K (kcal/mol): -2184.9041343211
Atomization enthalpy at 298.15 K (kcal/mol): -2197.945026359
Atomization free energy at 298.15 K (kcal/mol): -2017.3416610691