Molecule SMILES: CC1CCC2NC2C=C1
Rotational constants A, B, C (GHz): 3.09511, 1.30769, 1.03241
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1230.4255
Zero-point vibrational energy (Hartree): 0.196728
Internal energy at 0 K (Hartree): -367.199784
Internal energy at 298.15 K (Hartree): -367.191488
Enthalpy at 298.15 K (Hartree): -367.190544
Free energy at 298.15 K (Hartree): -367.232166
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -2094.7492887821
Atomization energy at 298.15 K (kcal/mol): -2109.0966545581
Atomization enthalpy at 298.15 K (kcal/mol): -2121.544550591
Atomization free energy at 298.15 K (kcal/mol): -1945.7058611381