Molecule SMILES: CC1CC1CC1CN1C
Rotational constants A, B, C (GHz): 3.50473, 0.77499, 0.75796
Dipole moment mu (Debye): 1.3169
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1675.3635
Zero-point vibrational energy (Hartree): 0.216578
Internal energy at 0 K (Hartree): -368.368579
Internal energy at 298.15 K (Hartree): -368.358449
Enthalpy at 298.15 K (Hartree): -368.357505
Free energy at 298.15 K (Hartree): -368.40427
Heat capacity at 298.15 K (cal/mol K): 37.851
Atomization energy at 0 K (kcal/mol): -2200.3270505231
Atomization energy at 298.15 K (kcal/mol): -2215.3006702811
Atomization enthalpy at 298.15 K (kcal/mol): -2228.934558324
Atomization free energy at 298.15 K (kcal/mol): -2039.9890883881