Molecule SMILES: CC1COC(CC=O)C1
Rotational constants A, B, C (GHz): 5.08889, 0.75449, 0.69144
Dipole moment mu (Debye): 4.016
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1644.7661
Zero-point vibrational energy (Hartree): 0.181405
Internal energy at 0 K (Hartree): -424.248958
Internal energy at 298.15 K (Hartree): -424.239274
Enthalpy at 298.15 K (Hartree): -424.23833
Free energy at 298.15 K (Hartree): -424.28506
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -2001.2015020801
Atomization energy at 298.15 K (kcal/mol): -2013.7887051111
Atomization enthalpy at 298.15 K (kcal/mol): -2025.643605139
Atomization free energy at 298.15 K (kcal/mol): -1860.973948377