Molecule SMILES: O=CC1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.80789, 1.30562, 1.09959
Dipole moment mu (Debye): 2.6742
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1113.9884
Zero-point vibrational energy (Hartree): 0.124009
Internal energy at 0 K (Hartree): -400.744404
Internal energy at 298.15 K (Hartree): -400.736303
Enthalpy at 298.15 K (Hartree): -400.735359
Free energy at 298.15 K (Hartree): -400.777654
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1673.346247341
Atomization energy at 298.15 K (kcal/mol): -1682.4840333991
Atomization enthalpy at 298.15 K (kcal/mol): -1691.373953402
Atomization free energy at 298.15 K (kcal/mol): -1564.7043591531