Molecule SMILES: CC1(CC(O1)C#N)C=O
Rotational constants A, B, C (GHz): 2.689, 1.2772, 1.02775
Dipole moment mu (Debye): 4.9535
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1167.9629
Zero-point vibrational energy (Hartree): 0.121655
Internal energy at 0 K (Hartree): -437.887268
Internal energy at 298.15 K (Hartree): -437.878252
Enthalpy at 298.15 K (Hartree): -437.877308
Free energy at 298.15 K (Hartree): -437.92197
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1626.3188403541
Atomization energy at 298.15 K (kcal/mol): -1634.881828168
Atomization enthalpy at 298.15 K (kcal/mol): -1643.7717481711
Atomization free energy at 298.15 K (kcal/mol): -1518.332071562