Molecule SMILES: CC1CCC2(CN2)C=C1
Rotational constants A, B, C (GHz): 3.72694, 1.10506, 0.96603
Dipole moment mu (Debye): 1.7813
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1313.5077
Zero-point vibrational energy (Hartree): 0.196159
Internal energy at 0 K (Hartree): -367.210885
Internal energy at 298.15 K (Hartree): -367.202421
Enthalpy at 298.15 K (Hartree): -367.201477
Free energy at 298.15 K (Hartree): -367.243708
Heat capacity at 298.15 K (cal/mol K): 33.922
Atomization energy at 0 K (kcal/mol): -2101.7152661911
Atomization energy at 298.15 K (kcal/mol): -2115.9572104551
Atomization enthalpy at 298.15 K (kcal/mol): -2128.405106488
Atomization free energy at 298.15 K (kcal/mol): -1952.9485700161