Molecule SMILES: OC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 4.21815, 1.6204, 1.3619
Dipole moment mu (Debye): 3.3444
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 893.9395
Zero-point vibrational energy (Hartree): 0.120043
Internal energy at 0 K (Hartree): -362.620836
Internal energy at 298.15 K (Hartree): -362.614028
Enthalpy at 298.15 K (Hartree): -362.613084
Free energy at 298.15 K (Hartree): -362.651712
Heat capacity at 298.15 K (cal/mol K): 26.213
Atomization energy at 0 K (kcal/mol): -1499.6542661771
Atomization energy at 298.15 K (kcal/mol): -1508.7142411191
Atomization enthalpy at 298.15 K (kcal/mol): -1517.011792626
Atomization free energy at 298.15 K (kcal/mol): -1398.649790028