Molecule SMILES: C1CC2C3C4N3C2C4=C1
Rotational constants A, B, C (GHz): 3.5398, 1.91213, 1.57081
Dipole moment mu (Debye): 2.1566
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 878.0829
Zero-point vibrational energy (Hartree): 0.150918
Internal energy at 0 K (Hartree): -364.721605
Internal energy at 298.15 K (Hartree): -364.715517
Enthalpy at 298.15 K (Hartree): -364.714573
Free energy at 298.15 K (Hartree): -364.751581
Heat capacity at 298.15 K (cal/mol K): 26.502
Atomization energy at 0 K (kcal/mol): -1795.3729024991
Atomization energy at 298.15 K (kcal/mol): -1807.551597171
Atomization enthalpy at 298.15 K (kcal/mol): -1817.627509184
Atomization free energy at 298.15 K (kcal/mol): -1671.5616117451