Molecule SMILES: O=CNC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.85051, 1.29371, 1.11492
Dipole moment mu (Debye): 1.8562
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1070.7737
Zero-point vibrational energy (Hartree): 0.124059
Internal energy at 0 K (Hartree): -437.809692
Internal energy at 298.15 K (Hartree): -437.802248
Enthalpy at 298.15 K (Hartree): -437.801304
Free energy at 298.15 K (Hartree): -437.843315
Heat capacity at 298.15 K (cal/mol K): 28.115
Atomization energy at 0 K (kcal/mol): -1577.63920217
Atomization energy at 298.15 K (kcal/mol): -1587.1886341321
Atomization enthalpy at 298.15 K (kcal/mol): -1596.078554135
Atomization free energy at 298.15 K (kcal/mol): -1468.975351167