Molecule SMILES: CC(CC1COC1)C=O
Rotational constants A, B, C (GHz): 3.97995, 0.74958, 0.6642
Dipole moment mu (Debye): 1.1044
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1666.3985
Zero-point vibrational energy (Hartree): 0.180596
Internal energy at 0 K (Hartree): -424.212428
Internal energy at 298.15 K (Hartree): -424.202444
Enthalpy at 298.15 K (Hartree): -424.201499
Free energy at 298.15 K (Hartree): -424.248941
Heat capacity at 298.15 K (cal/mol K): 34.857
Atomization energy at 0 K (kcal/mol): -1978.2785983101
Atomization energy at 298.15 K (kcal/mol): -1990.6775486411
Atomization enthalpy at 298.15 K (kcal/mol): -2002.5318211601
Atomization free energy at 298.15 K (kcal/mol): -1838.3089508061