Molecule SMILES: CC12C=C3CN4C1C2C34
Rotational constants A, B, C (GHz): 2.5001, 1.78256, 1.1485
Dipole moment mu (Debye): 2.6743
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1086.1082
Zero-point vibrational energy (Hartree): 0.148181
Internal energy at 0 K (Hartree): -364.807169
Internal energy at 298.15 K (Hartree): -364.79934
Enthalpy at 298.15 K (Hartree): -364.798396
Free energy at 298.15 K (Hartree): -364.83929
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1849.065082575
Atomization energy at 298.15 K (kcal/mol): -1860.151284078
Atomization enthalpy at 298.15 K (kcal/mol): -1870.227196091
Atomization free energy at 298.15 K (kcal/mol): -1726.5997986261