Molecule SMILES: N=C1OC2C3CC12NC3
Rotational constants A, B, C (GHz): 3.59714, 1.50137, 1.47452
Dipole moment mu (Debye): 3.497
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 950.129
Zero-point vibrational energy (Hartree): 0.138133
Internal energy at 0 K (Hartree): -417.88849
Internal energy at 298.15 K (Hartree): -417.881822
Enthalpy at 298.15 K (Hartree): -417.880878
Free energy at 298.15 K (Hartree): -417.919269
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1614.814717857
Atomization energy at 298.15 K (kcal/mol): -1625.739649547
Atomization enthalpy at 298.15 K (kcal/mol): -1635.222565555
Atomization free energy at 298.15 K (kcal/mol): -1497.628667125