Molecule SMILES: CC1C(O)C1CC(N)=O
Rotational constants A, B, C (GHz): 2.9643, 1.03964, 0.8924
Dipole moment mu (Debye): 5.1135
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1355.8848
Zero-point vibrational energy (Hartree): 0.170127
Internal energy at 0 K (Hartree): -440.306528
Internal energy at 298.15 K (Hartree): -440.296534
Enthalpy at 298.15 K (Hartree): -440.295589
Free energy at 298.15 K (Hartree): -440.34177
Heat capacity at 298.15 K (cal/mol K): 36.749
Atomization energy at 0 K (kcal/mol): -1888.7230238661
Atomization energy at 298.15 K (kcal/mol): -1900.226518854
Atomization enthalpy at 298.15 K (kcal/mol): -1911.487795368
Atomization free energy at 298.15 K (kcal/mol): -1754.33318639