Molecule SMILES: O=C1OC2C3COC1C23
Rotational constants A, B, C (GHz): 3.00226, 1.95962, 1.55825
Dipole moment mu (Debye): 4.7156
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 852.3599
Zero-point vibrational energy (Hartree): 0.115269
Internal energy at 0 K (Hartree): -457.78099
Internal energy at 298.15 K (Hartree): -457.77479
Enthalpy at 298.15 K (Hartree): -457.773845
Free energy at 298.15 K (Hartree): -457.811649
Heat capacity at 298.15 K (cal/mol K): 24.725
Atomization energy at 0 K (kcal/mol): -1571.8993773471
Atomization energy at 298.15 K (kcal/mol): -1581.3408777611
Atomization enthalpy at 298.15 K (kcal/mol): -1589.63717425
Atomization free energy at 298.15 K (kcal/mol): -1468.1131538011