Molecule SMILES: O=CC1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.09271, 1.89602, 1.30887
Dipole moment mu (Debye): 5.5622
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 996.8545
Zero-point vibrational energy (Hartree): 0.124014
Internal energy at 0 K (Hartree): -400.737029
Internal energy at 298.15 K (Hartree): -400.729037
Enthalpy at 298.15 K (Hartree): -400.728093
Free energy at 298.15 K (Hartree): -400.770039
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1668.7183684661
Atomization energy at 298.15 K (kcal/mol): -1677.9245530051
Atomization enthalpy at 298.15 K (kcal/mol): -1686.814473008
Atomization free energy at 298.15 K (kcal/mol): -1559.9258781181