Molecule SMILES: OC1(CC1C1CN1)C=O
Rotational constants A, B, C (GHz): 3.49616, 0.93247, 0.89579
Dipole moment mu (Debye): 2.3097
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1352.3248
Zero-point vibrational energy (Hartree): 0.146274
Internal energy at 0 K (Hartree): -439.048585
Internal energy at 298.15 K (Hartree): -439.03971
Enthalpy at 298.15 K (Hartree): -439.038766
Free energy at 298.15 K (Hartree): -439.082762
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1727.2040897931
Atomization energy at 298.15 K (kcal/mol): -1737.632661864
Atomization enthalpy at 298.15 K (kcal/mol): -1747.708573877
Atomization free energy at 298.15 K (kcal/mol): -1605.5169170041