Molecule SMILES: CC1(OC1C1CN1)C=O
Rotational constants A, B, C (GHz): 4.3201, 0.9702, 0.89573
Dipole moment mu (Debye): 2.0584
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1311.7437
Zero-point vibrational energy (Hartree): 0.145776
Internal energy at 0 K (Hartree): -439.047425
Internal energy at 298.15 K (Hartree): -439.038373
Enthalpy at 298.15 K (Hartree): -439.037429
Free energy at 298.15 K (Hartree): -439.081519
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1726.476179353
Atomization energy at 298.15 K (kcal/mol): -1736.793682331
Atomization enthalpy at 298.15 K (kcal/mol): -1746.869594344
Atomization free energy at 298.15 K (kcal/mol): -1604.7369233171