Molecule SMILES: CC1C(CC1C#N)C=O
Rotational constants A, B, C (GHz): 3.12475, 1.00365, 0.88128
Dipole moment mu (Debye): 3.5756
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1329.1646
Zero-point vibrational energy (Hartree): 0.146428
Internal energy at 0 K (Hartree): -401.967018
Internal energy at 298.15 K (Hartree): -401.957844
Enthalpy at 298.15 K (Hartree): -401.9569
Free energy at 298.15 K (Hartree): -402.0018
Heat capacity at 298.15 K (cal/mol K): 32.714
Atomization energy at 0 K (kcal/mol): -1812.6959159531
Atomization energy at 298.15 K (kcal/mol): -1822.9374903421
Atomization enthalpy at 298.15 K (kcal/mol): -1833.013402355
Atomization free energy at 298.15 K (kcal/mol): -1691.6444097811