Molecule SMILES: CC12C3N1C1C=C3C=C21
Rotational constants A, B, C (GHz): 4.10607, 1.84975, 1.75785
Dipole moment mu (Debye): 1.3066
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 826.7168
Zero-point vibrational energy (Hartree): 0.124194
Internal energy at 0 K (Hartree): -363.40227
Internal energy at 298.15 K (Hartree): -363.395911
Enthalpy at 298.15 K (Hartree): -363.394967
Free energy at 298.15 K (Hartree): -363.432446
Heat capacity at 298.15 K (cal/mol K): 26.566
Atomization energy at 0 K (kcal/mol): -1595.329935898
Atomization energy at 298.15 K (kcal/mol): -1605.5614701431
Atomization enthalpy at 298.15 K (kcal/mol): -1614.451390146
Atomization free energy at 298.15 K (kcal/mol): -1485.015108716