Molecule SMILES: CCC1(COC1C)C=O
Rotational constants A, B, C (GHz): 1.8547, 1.41324, 1.17672
Dipole moment mu (Debye): 2.7334
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1229.3259
Zero-point vibrational energy (Hartree): 0.179741
Internal energy at 0 K (Hartree): -424.220885
Internal energy at 298.15 K (Hartree): -424.210663
Enthalpy at 298.15 K (Hartree): -424.209719
Free energy at 298.15 K (Hartree): -424.257329
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -1983.5854419231
Atomization energy at 298.15 K (kcal/mol): -1995.835045112
Atomization enthalpy at 298.15 K (kcal/mol): -2007.6899451401
Atomization free energy at 298.15 K (kcal/mol): -1843.5724962981