Molecule SMILES: O=CNC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.23234, 1.30193, 1.21978
Dipole moment mu (Debye): 3.3312
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1030.9058
Zero-point vibrational energy (Hartree): 0.124163
Internal energy at 0 K (Hartree): -400.654492
Internal energy at 298.15 K (Hartree): -400.647272
Enthalpy at 298.15 K (Hartree): -400.646328
Free energy at 298.15 K (Hartree): -400.686886
Heat capacity at 298.15 K (cal/mol K): 27.91
Atomization energy at 0 K (kcal/mol): -1616.925658133
Atomization energy at 298.15 K (kcal/mol): -1626.61627962
Atomization enthalpy at 298.15 K (kcal/mol): -1635.506199623
Atomization free energy at 298.15 K (kcal/mol): -1507.746622241