Molecule SMILES: CN1CC1CCC1CC1
Rotational constants A, B, C (GHz): 3.71804, 0.72351, 0.67178
Dipole moment mu (Debye): 1.2663
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1782.023
Zero-point vibrational energy (Hartree): 0.216803
Internal energy at 0 K (Hartree): -368.36771
Internal energy at 298.15 K (Hartree): -368.357691
Enthalpy at 298.15 K (Hartree): -368.356747
Free energy at 298.15 K (Hartree): -368.403676
Heat capacity at 298.15 K (cal/mol K): 37.27
Atomization energy at 0 K (kcal/mol): -2199.781745202
Atomization energy at 298.15 K (kcal/mol): -2214.825018459
Atomization enthalpy at 298.15 K (kcal/mol): -2228.458906502
Atomization free energy at 298.15 K (kcal/mol): -2039.616348042