Molecule SMILES: COC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.36217, 2.76283, 1.82238
Dipole moment mu (Debye): 2.8418
Isotropic polarizability alpha (Bohr^3): 58.76
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 726.8742
Zero-point vibrational energy (Hartree): 0.12295
Internal energy at 0 K (Hartree): -345.637577
Internal energy at 298.15 K (Hartree): -345.630139
Enthalpy at 298.15 K (Hartree): -345.629195
Free energy at 298.15 K (Hartree): -345.668891
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1425.9357638751
Atomization energy at 298.15 K (kcal/mol): -1434.599780638
Atomization enthalpy at 298.15 K (kcal/mol): -1442.897959654
Atomization free energy at 298.15 K (kcal/mol): -1327.699857434