Molecule SMILES: O=C1OCC1CC1CO1
Rotational constants A, B, C (GHz): 3.71293, 0.92176, 0.80573
Dipole moment mu (Debye): 3.8457
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1390.5433
Zero-point vibrational energy (Hartree): 0.135705
Internal energy at 0 K (Hartree): -458.960712
Internal energy at 298.15 K (Hartree): -458.952403
Enthalpy at 298.15 K (Hartree): -458.951458
Free energy at 298.15 K (Hartree): -458.994867
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1684.3339299311
Atomization energy at 298.15 K (kcal/mol): -1694.229119352
Atomization enthalpy at 298.15 K (kcal/mol): -1703.711407851
Atomization free energy at 298.15 K (kcal/mol): -1569.3705160771