Molecule SMILES: C1OC1C1(CO1)C1CO1
Rotational constants A, B, C (GHz): 3.13925, 1.30568, 1.0815
Dipole moment mu (Debye): 2.0693
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1127.0438
Zero-point vibrational energy (Hartree): 0.134282
Internal energy at 0 K (Hartree): -458.882612
Internal energy at 298.15 K (Hartree): -458.874367
Enthalpy at 298.15 K (Hartree): -458.873422
Free energy at 298.15 K (Hartree): -458.916206
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1635.3254770311
Atomization energy at 298.15 K (kcal/mol): -1645.2608270281
Atomization enthalpy at 298.15 K (kcal/mol): -1654.7431155271
Atomization free energy at 298.15 K (kcal/mol): -1520.0100306281