Molecule SMILES: OCCC12CC3C1CN23
Rotational constants A, B, C (GHz): 3.75146, 1.04049, 0.9458
Dipole moment mu (Debye): 2.0059
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1296.0421
Zero-point vibrational energy (Hartree): 0.171127
Internal energy at 0 K (Hartree): -403.044295
Internal energy at 298.15 K (Hartree): -403.035993
Enthalpy at 298.15 K (Hartree): -403.035049
Free energy at 298.15 K (Hartree): -403.077675
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1860.845309032
Atomization energy at 298.15 K (kcal/mol): -1873.4111767571
Atomization enthalpy at 298.15 K (kcal/mol): -1884.67308078
Atomization free energy at 298.15 K (kcal/mol): -1725.5430734701