Molecule SMILES: O=CC1CCOC1C=O
Rotational constants A, B, C (GHz): 2.40309, 1.47524, 1.13419
Dipole moment mu (Debye): 3.3424
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1100.3937
Zero-point vibrational energy (Hartree): 0.134408
Internal energy at 0 K (Hartree): -458.976646
Internal energy at 298.15 K (Hartree): -458.967857
Enthalpy at 298.15 K (Hartree): -458.966913
Free energy at 298.15 K (Hartree): -459.011641
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1694.3326583371
Atomization energy at 298.15 K (kcal/mol): -1703.926643438
Atomization enthalpy at 298.15 K (kcal/mol): -1713.409559446
Atomization free energy at 298.15 K (kcal/mol): -1579.896352043