Molecule SMILES: CCOC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.81776, 1.61942, 1.17344
Dipole moment mu (Debye): 2.7702
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1073.3032
Zero-point vibrational energy (Hartree): 0.151074
Internal energy at 0 K (Hartree): -384.9317
Internal energy at 298.15 K (Hartree): -384.922881
Enthalpy at 298.15 K (Hartree): -384.921937
Free energy at 298.15 K (Hartree): -384.965602
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1706.30992262
Atomization energy at 298.15 K (kcal/mol): -1716.773635195
Atomization enthalpy at 298.15 K (kcal/mol): -1726.850174717
Atomization free energy at 298.15 K (kcal/mol): -1587.199929294