Molecule SMILES: CC12CC1N1CC1C=C2
Rotational constants A, B, C (GHz): 3.11656, 1.60237, 1.28234
Dipole moment mu (Debye): 1.0695
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1049.5579
Zero-point vibrational energy (Hartree): 0.172577
Internal energy at 0 K (Hartree): -365.983589
Internal energy at 298.15 K (Hartree): -365.975948
Enthalpy at 298.15 K (Hartree): -365.975004
Free energy at 298.15 K (Hartree): -366.015115
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1959.427600441
Atomization energy at 298.15 K (kcal/mol): -1972.4088791241
Atomization enthalpy at 298.15 K (kcal/mol): -1983.670783147
Atomization free energy at 298.15 K (kcal/mol): -1823.217986865