Molecule SMILES: C1C=C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.51239, 2.82985, 2.38632
Dipole moment mu (Debye): 0.9396
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 628.4853
Zero-point vibrational energy (Hartree): 0.120139
Internal energy at 0 K (Hartree): -325.370202
Internal energy at 298.15 K (Hartree): -325.36492
Enthalpy at 298.15 K (Hartree): -325.363976
Free energy at 298.15 K (Hartree): -325.398983
Heat capacity at 298.15 K (cal/mol K): 22.867
Atomization energy at 0 K (kcal/mol): -1479.0550282341
Atomization energy at 298.15 K (kcal/mol): -1489.0732094191
Atomization enthalpy at 298.15 K (kcal/mol): -1497.370760926
Atomization free energy at 298.15 K (kcal/mol): -1376.991944402