Molecule SMILES: ON=C1CCC2OCC12
Rotational constants A, B, C (GHz): 3.36055, 1.26246, 1.04318
Dipole moment mu (Debye): 1.1357
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1151.7936
Zero-point vibrational energy (Hartree): 0.148758
Internal energy at 0 K (Hartree): -439.040514
Internal energy at 298.15 K (Hartree): -439.032702
Enthalpy at 298.15 K (Hartree): -439.031758
Free energy at 298.15 K (Hartree): -439.073054
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1722.139464654
Atomization energy at 298.15 K (kcal/mol): -1733.235078792
Atomization enthalpy at 298.15 K (kcal/mol): -1743.310990805
Atomization free energy at 298.15 K (kcal/mol): -1599.425059632