Molecule SMILES: O=C1C=CC2C3CN3C12
Rotational constants A, B, C (GHz): 2.91467, 1.85953, 1.44182
Dipole moment mu (Debye): 4.3231
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 909.0047
Zero-point vibrational energy (Hartree): 0.126416
Internal energy at 0 K (Hartree): -400.721544
Internal energy at 298.15 K (Hartree): -400.714972
Enthalpy at 298.15 K (Hartree): -400.714028
Free energy at 298.15 K (Hartree): -400.752453
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1659.0013916011
Atomization energy at 298.15 K (kcal/mol): -1669.09863892
Atomization enthalpy at 298.15 K (kcal/mol): -1677.988558923
Atomization free energy at 298.15 K (kcal/mol): -1548.890504844