Molecule SMILES: OC1CC2CC12C#N
Rotational constants A, B, C (GHz): 3.31627, 1.8028, 1.46752
Dipole moment mu (Debye): 4.8828
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 876.3107
Zero-point vibrational energy (Hartree): 0.119282
Internal energy at 0 K (Hartree): -362.647091
Internal energy at 298.15 K (Hartree): -362.639782
Enthalpy at 298.15 K (Hartree): -362.638838
Free energy at 298.15 K (Hartree): -362.678569
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1516.129514972
Atomization energy at 298.15 K (kcal/mol): -1524.8751079051
Atomization enthalpy at 298.15 K (kcal/mol): -1533.172659412
Atomization free energy at 298.15 K (kcal/mol): -1415.502799241