Molecule SMILES: C1CC1C1CN1C1CC1
Rotational constants A, B, C (GHz): 3.39622, 1.00103, 0.90128
Dipole moment mu (Debye): 1.3154
Isotropic polarizability alpha (Bohr^3): 87.36
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1403.4006
Zero-point vibrational energy (Hartree): 0.194337
Internal energy at 0 K (Hartree): -367.146957
Internal energy at 298.15 K (Hartree): -367.138066
Enthalpy at 298.15 K (Hartree): -367.137122
Free energy at 298.15 K (Hartree): -367.181277
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -2061.599870839
Atomization energy at 298.15 K (kcal/mol): -2075.57386876
Atomization enthalpy at 298.15 K (kcal/mol): -2088.021764793
Atomization free energy at 298.15 K (kcal/mol): -1913.7725556371