Molecule SMILES: CC1C(CO)C1C(N)=O
Rotational constants A, B, C (GHz): 1.9365, 1.53953, 1.02991
Dipole moment mu (Debye): 4.1046
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1218.7322
Zero-point vibrational energy (Hartree): 0.170604
Internal energy at 0 K (Hartree): -440.303153
Internal energy at 298.15 K (Hartree): -440.293365
Enthalpy at 298.15 K (Hartree): -440.292421
Free energy at 298.15 K (Hartree): -440.337906
Heat capacity at 298.15 K (cal/mol K): 36.381
Atomization energy at 0 K (kcal/mol): -1886.6051809911
Atomization energy at 298.15 K (kcal/mol): -1898.237942833
Atomization enthalpy at 298.15 K (kcal/mol): -1909.499846856
Atomization free energy at 298.15 K (kcal/mol): -1751.908491614