Molecule SMILES: CC1CC2(CN2)C=C1C
Rotational constants A, B, C (GHz): 2.94221, 1.20232, 0.94644
Dipole moment mu (Debye): 1.8386
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1328.5532
Zero-point vibrational energy (Hartree): 0.194409
Internal energy at 0 K (Hartree): -367.212211
Internal energy at 298.15 K (Hartree): -367.20305
Enthalpy at 298.15 K (Hartree): -367.202105
Free energy at 298.15 K (Hartree): -367.245893
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -2102.5473431251
Atomization energy at 298.15 K (kcal/mol): -2116.3519136161
Atomization enthalpy at 298.15 K (kcal/mol): -2128.79918214
Atomization free energy at 298.15 K (kcal/mol): -1954.3196771811