Molecule SMILES: C1CCC=C(CC1)C#N
Rotational constants A, B, C (GHz): 3.05636, 1.13974, 0.8968
Dipole moment mu (Debye): 4.7903
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1316.4312
Zero-point vibrational energy (Hartree): 0.173509
Internal energy at 0 K (Hartree): -366.053801
Internal energy at 298.15 K (Hartree): -366.045367
Enthalpy at 298.15 K (Hartree): -366.044422
Free energy at 298.15 K (Hartree): -366.087055
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -2003.486262349
Atomization energy at 298.15 K (kcal/mol): -2015.9699263951
Atomization enthalpy at 298.15 K (kcal/mol): -2027.231202909
Atomization free energy at 298.15 K (kcal/mol): -1868.360984325