Molecule SMILES: O=C1OCC2CC2CO1
Rotational constants A, B, C (GHz): 3.41257, 1.40711, 1.10242
Dipole moment mu (Debye): 5.9195
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1078.1096
Zero-point vibrational energy (Hartree): 0.13782
Internal energy at 0 K (Hartree): -458.981318
Internal energy at 298.15 K (Hartree): -458.973851
Enthalpy at 298.15 K (Hartree): -458.972907
Free energy at 298.15 K (Hartree): -459.01367
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1697.2643803851
Atomization energy at 298.15 K (kcal/mol): -1707.6879323841
Atomization enthalpy at 298.15 K (kcal/mol): -1717.170848392
Atomization free energy at 298.15 K (kcal/mol): -1581.169567804