Molecule SMILES: CC1CC1(C)OC=O
Rotational constants A, B, C (GHz): 4.57637, 1.1701, 1.0874
Dipole moment mu (Debye): 4.1958
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1141.0481
Zero-point vibrational energy (Hartree): 0.151022
Internal energy at 0 K (Hartree): -384.956297
Internal energy at 298.15 K (Hartree): -384.947357
Enthalpy at 298.15 K (Hartree): -384.946413
Free energy at 298.15 K (Hartree): -384.989657
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1721.7447614931
Atomization energy at 298.15 K (kcal/mol): -1732.1325454791
Atomization enthalpy at 298.15 K (kcal/mol): -1742.209085001
Atomization free energy at 298.15 K (kcal/mol): -1602.2946582891