Molecule SMILES: C1N2CC=C3CC=C1C23
Rotational constants A, B, C (GHz): 2.91861, 2.18313, 1.51907
Dipole moment mu (Debye): 1.4333
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 889.896
Zero-point vibrational energy (Hartree): 0.150673
Internal energy at 0 K (Hartree): -364.743815
Internal energy at 298.15 K (Hartree): -364.737427
Enthalpy at 298.15 K (Hartree): -364.736483
Free energy at 298.15 K (Hartree): -364.774104
Heat capacity at 298.15 K (cal/mol K): 27.113
Atomization energy at 0 K (kcal/mol): -1809.309877389
Atomization energy at 298.15 K (kcal/mol): -1821.3003193611
Atomization enthalpy at 298.15 K (kcal/mol): -1831.376231374
Atomization free energy at 298.15 K (kcal/mol): -1685.694996952