Molecule SMILES: O=CC12NC3CC1OC23
Rotational constants A, B, C (GHz): 3.38454, 1.57222, 1.34477
Dipole moment mu (Debye): 2.2119
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 950.9457
Zero-point vibrational energy (Hartree): 0.125533
Internal energy at 0 K (Hartree): -437.826315
Internal energy at 298.15 K (Hartree): -437.819604
Enthalpy at 298.15 K (Hartree): -437.81866
Free energy at 298.15 K (Hartree): -437.857607
Heat capacity at 298.15 K (cal/mol K): 26.598
Atomization energy at 0 K (kcal/mol): -1588.0702842771
Atomization energy at 298.15 K (kcal/mol): -1598.079680336
Atomization enthalpy at 298.15 K (kcal/mol): -1606.969600339
Atomization free energy at 298.15 K (kcal/mol): -1477.943709795