Molecule SMILES: CC1C=C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.4065, 1.61019, 1.39649
Dipole moment mu (Debye): 1.1495
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 999.2788
Zero-point vibrational energy (Hartree): 0.173305
Internal energy at 0 K (Hartree): -365.940028
Internal energy at 298.15 K (Hartree): -365.932927
Enthalpy at 298.15 K (Hartree): -365.931982
Free energy at 298.15 K (Hartree): -365.971038
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1932.092680892
Atomization energy at 298.15 K (kcal/mol): -1945.4128144351
Atomization enthalpy at 298.15 K (kcal/mol): -1956.674090949
Atomization free energy at 298.15 K (kcal/mol): -1795.5592726721