Molecule SMILES: CCC1CCC=C1C#N
Rotational constants A, B, C (GHz): 1.90411, 1.49247, 0.87236
Dipole moment mu (Debye): 4.4027
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1343.4103
Zero-point vibrational energy (Hartree): 0.171906
Internal energy at 0 K (Hartree): -366.05708
Internal energy at 298.15 K (Hartree): -366.048045
Enthalpy at 298.15 K (Hartree): -366.047101
Free energy at 298.15 K (Hartree): -366.091196
Heat capacity at 298.15 K (cal/mol K): 33.421
Atomization energy at 0 K (kcal/mol): -2005.54386436
Atomization energy at 298.15 K (kcal/mol): -2017.6503954971
Atomization enthalpy at 298.15 K (kcal/mol): -2028.91229952
Atomization free energy at 298.15 K (kcal/mol): -1870.9594990941