Molecule SMILES: CC1(CC1C#N)C=O
Rotational constants A, B, C (GHz): 4.29932, 1.30005, 1.21189
Dipole moment mu (Debye): 3.1893
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1002.2942
Zero-point vibrational energy (Hartree): 0.117304
Internal energy at 0 K (Hartree): -362.681524
Internal energy at 298.15 K (Hartree): -362.673395
Enthalpy at 298.15 K (Hartree): -362.672451
Free energy at 298.15 K (Hartree): -362.71412
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1537.7365323691
Atomization energy at 298.15 K (kcal/mol): -1545.9675679221
Atomization enthalpy at 298.15 K (kcal/mol): -1554.265119429
Atomization free energy at 298.15 K (kcal/mol): -1437.8113717