Molecule SMILES: CN1CC1C1CCC=C1
Rotational constants A, B, C (GHz): 3.65891, 1.02396, 0.87103
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1396.1489
Zero-point vibrational energy (Hartree): 0.195083
Internal energy at 0 K (Hartree): -367.190794
Internal energy at 298.15 K (Hartree): -367.181904
Enthalpy at 298.15 K (Hartree): -367.18096
Free energy at 298.15 K (Hartree): -367.224838
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -2089.107982872
Atomization energy at 298.15 K (kcal/mol): -2103.082608302
Atomization enthalpy at 298.15 K (kcal/mol): -2115.530504335
Atomization free energy at 298.15 K (kcal/mol): -1941.107475186