Molecule SMILES: OC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.28306, 1.92359, 1.51176
Dipole moment mu (Debye): 5.2297
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 850.6859
Zero-point vibrational energy (Hartree): 0.119868
Internal energy at 0 K (Hartree): -362.624166
Internal energy at 298.15 K (Hartree): -362.617218
Enthalpy at 298.15 K (Hartree): -362.616273
Free energy at 298.15 K (Hartree): -362.655195
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1501.7438711471
Atomization energy at 298.15 K (kcal/mol): -1510.715994829
Atomization enthalpy at 298.15 K (kcal/mol): -1519.012918827
Atomization free energy at 298.15 K (kcal/mol): -1400.835403875