Molecule SMILES: CN1C2C3CC1C23
Rotational constants A, B, C (GHz): 5.05814, 2.9732, 2.64265
Dipole moment mu (Debye): 0.7476
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 600.1997
Zero-point vibrational energy (Hartree): 0.138147
Internal energy at 0 K (Hartree): -288.563768
Internal energy at 298.15 K (Hartree): -288.558038
Enthalpy at 298.15 K (Hartree): -288.557094
Free energy at 298.15 K (Hartree): -288.592862
Heat capacity at 298.15 K (cal/mol K): 23.084
Atomization energy at 0 K (kcal/mol): -1504.024866362
Atomization energy at 298.15 K (kcal/mol): -1514.64984875
Atomization enthalpy at 298.15 K (kcal/mol): -1523.541023771
Atomization free energy at 298.15 K (kcal/mol): -1397.91434948