Molecule SMILES: CC1C2C3N2CC3=C1C
Rotational constants A, B, C (GHz): 2.6216, 1.84203, 1.35073
Dipole moment mu (Debye): 1.6243
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1020.2954
Zero-point vibrational energy (Hartree): 0.170579
Internal energy at 0 K (Hartree): -365.89631
Internal energy at 298.15 K (Hartree): -365.888259
Enthalpy at 298.15 K (Hartree): -365.887315
Free energy at 298.15 K (Hartree): -365.928416
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1904.65924243
Atomization energy at 298.15 K (kcal/mol): -1917.3832424231
Atomization enthalpy at 298.15 K (kcal/mol): -1928.645146446
Atomization free energy at 298.15 K (kcal/mol): -1768.8135840741