Molecule SMILES: O=CC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 3.69769, 1.14434, 0.99182
Dipole moment mu (Debye): 2.6697
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1165.9713
Zero-point vibrational energy (Hartree): 0.124673
Internal energy at 0 K (Hartree): -400.714746
Internal energy at 298.15 K (Hartree): -400.707114
Enthalpy at 298.15 K (Hartree): -400.70617
Free energy at 298.15 K (Hartree): -400.747296
Heat capacity at 298.15 K (cal/mol K): 28.437
Atomization energy at 0 K (kcal/mol): -1654.7355854191
Atomization energy at 298.15 K (kcal/mol): -1664.1676731981
Atomization enthalpy at 298.15 K (kcal/mol): -1673.057593201
Atomization free energy at 298.15 K (kcal/mol): -1545.6544409311