Molecule SMILES: O=C1CC2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.60993, 1.19213, 1.03178
Dipole moment mu (Debye): 2.8633
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1136.6308
Zero-point vibrational energy (Hartree): 0.124964
Internal energy at 0 K (Hartree): -400.787537
Internal energy at 298.15 K (Hartree): -400.779905
Enthalpy at 298.15 K (Hartree): -400.778961
Free energy at 298.15 K (Hartree): -400.819923
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1700.4125930381
Atomization energy at 298.15 K (kcal/mol): -1709.844680817
Atomization enthalpy at 298.15 K (kcal/mol): -1718.73460082
Atomization free energy at 298.15 K (kcal/mol): -1591.2285370741