Molecule SMILES: O=CNC1C2CCOC12
Rotational constants A, B, C (GHz): 3.60462, 1.07563, 1.06396
Dipole moment mu (Debye): 3.3438
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1198.5135
Zero-point vibrational energy (Hartree): 0.149266
Internal energy at 0 K (Hartree): -439.092716
Internal energy at 298.15 K (Hartree): -439.084718
Enthalpy at 298.15 K (Hartree): -439.083774
Free energy at 298.15 K (Hartree): -439.126225
Heat capacity at 298.15 K (cal/mol K): 29.758
Atomization energy at 0 K (kcal/mol): -1754.896689472
Atomization energy at 298.15 K (kcal/mol): -1765.8755869361
Atomization enthalpy at 298.15 K (kcal/mol): -1775.951498949
Atomization free energy at 298.15 K (kcal/mol): -1632.790340671