Molecule SMILES: O=CNC12CC1C1OC21
Rotational constants A, B, C (GHz): 3.33511, 1.39418, 1.20975
Dipole moment mu (Debye): 2.8624
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1030.7957
Zero-point vibrational energy (Hartree): 0.123581
Internal energy at 0 K (Hartree): -437.82237
Internal energy at 298.15 K (Hartree): -437.814727
Enthalpy at 298.15 K (Hartree): -437.813783
Free energy at 298.15 K (Hartree): -437.85501
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1585.594761272
Atomization energy at 298.15 K (kcal/mol): -1595.0193189431
Atomization enthalpy at 298.15 K (kcal/mol): -1603.909238946
Atomization free energy at 298.15 K (kcal/mol): -1476.314068922