Molecule SMILES: C1C2CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.55279, 3.01872, 2.36014
Dipole moment mu (Debye): 1.6889
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 668.8321
Zero-point vibrational energy (Hartree): 0.146502
Internal energy at 0 K (Hartree): -326.677584
Internal energy at 298.15 K (Hartree): -326.672396
Enthalpy at 298.15 K (Hartree): -326.671451
Free energy at 298.15 K (Hartree): -326.70644
Heat capacity at 298.15 K (cal/mol K): 22.727
Atomization energy at 0 K (kcal/mol): -1671.5973797581
Atomization energy at 298.15 K (kcal/mol): -1683.4516522771
Atomization enthalpy at 298.15 K (kcal/mol): -1692.934568285
Atomization free energy at 298.15 K (kcal/mol): -1556.210397329