Molecule SMILES: CN1C2C3CC2C13C
Rotational constants A, B, C (GHz): 3.34642, 2.26551, 1.72458
Dipole moment mu (Debye): 1.0578
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 842.0177
Zero-point vibrational energy (Hartree): 0.165135
Internal energy at 0 K (Hartree): -327.834366
Internal energy at 298.15 K (Hartree): -327.82703
Enthalpy at 298.15 K (Hartree): -327.826086
Free energy at 298.15 K (Hartree): -327.865272
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1769.636875882
Atomization energy at 298.15 K (kcal/mol): -1781.920364557
Atomization enthalpy at 298.15 K (kcal/mol): -1792.589900084
Atomization free energy at 298.15 K (kcal/mol): -1642.165325131