Molecule SMILES: O=CC1(COC1)C1CO1
Rotational constants A, B, C (GHz): 2.34256, 1.48544, 1.10534
Dipole moment mu (Debye): 3.0629
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1112.3907
Zero-point vibrational energy (Hartree): 0.13417
Internal energy at 0 K (Hartree): -458.912967
Internal energy at 298.15 K (Hartree): -458.904383
Enthalpy at 298.15 K (Hartree): -458.903439
Free energy at 298.15 K (Hartree): -458.947251
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1654.3735127261
Atomization energy at 298.15 K (kcal/mol): -1664.096137172
Atomization enthalpy at 298.15 K (kcal/mol): -1673.57905318
Atomization free energy at 298.15 K (kcal/mol): -1539.491047533