Molecule SMILES: N=C1OCC2C3CC1N23
Rotational constants A, B, C (GHz): 3.06633, 1.80747, 1.3949
Dipole moment mu (Debye): 3.6694
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 934.8111
Zero-point vibrational energy (Hartree): 0.139436
Internal energy at 0 K (Hartree): -417.972803
Internal energy at 298.15 K (Hartree): -417.966077
Enthalpy at 298.15 K (Hartree): -417.965133
Free energy at 298.15 K (Hartree): -418.003923
Heat capacity at 298.15 K (cal/mol K): 26.925
Atomization energy at 0 K (kcal/mol): -1667.721884174
Atomization energy at 298.15 K (kcal/mol): -1678.610420342
Atomization enthalpy at 298.15 K (kcal/mol): -1688.09333635
Atomization free energy at 298.15 K (kcal/mol): -1550.749814011