Molecule SMILES: CC1C2C(C#N)C2C1=O
Rotational constants A, B, C (GHz): 2.17482, 1.5297, 1.41601
Dipole moment mu (Debye): 5.1515
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1025.5782
Zero-point vibrational energy (Hartree): 0.123803
Internal energy at 0 K (Hartree): -400.751703
Internal energy at 298.15 K (Hartree): -400.743533
Enthalpy at 298.15 K (Hartree): -400.742588
Free energy at 298.15 K (Hartree): -400.784565
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1677.9264355321
Atomization energy at 298.15 K (kcal/mol): -1687.0209234691
Atomization enthalpy at 298.15 K (kcal/mol): -1695.910215963
Atomization free energy at 298.15 K (kcal/mol): -1569.0410738521