Molecule SMILES: CC1C=C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.99143, 1.66223, 1.49461
Dipole moment mu (Debye): 0.9971
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 925.1065
Zero-point vibrational energy (Hartree): 0.148384
Internal energy at 0 K (Hartree): -364.668751
Internal energy at 298.15 K (Hartree): -364.661957
Enthalpy at 298.15 K (Hartree): -364.661013
Free energy at 298.15 K (Hartree): -364.699483
Heat capacity at 298.15 K (cal/mol K): 28.319
Atomization energy at 0 K (kcal/mol): -1762.206541813
Atomization energy at 298.15 K (kcal/mol): -1773.9422151311
Atomization enthalpy at 298.15 K (kcal/mol): -1784.018127144
Atomization free energy at 298.15 K (kcal/mol): -1638.8696478631