Molecule SMILES: CCC1CC1C1CN1C
Rotational constants A, B, C (GHz): 3.87379, 0.79762, 0.7174
Dipole moment mu (Debye): 1.3321
Isotropic polarizability alpha (Bohr^3): 91.58
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1697.3393
Zero-point vibrational energy (Hartree): 0.216541
Internal energy at 0 K (Hartree): -368.369375
Internal energy at 298.15 K (Hartree): -368.359142
Enthalpy at 298.15 K (Hartree): -368.358198
Free energy at 298.15 K (Hartree): -368.40537
Heat capacity at 298.15 K (cal/mol K): 37.941
Atomization energy at 0 K (kcal/mol): -2200.8265476871
Atomization energy at 298.15 K (kcal/mol): -2215.7355340181
Atomization enthalpy at 298.15 K (kcal/mol): -2229.369422061
Atomization free energy at 298.15 K (kcal/mol): -2040.6793482881