Molecule SMILES: CC1C(O)CC1C(N)=O
Rotational constants A, B, C (GHz): 2.36904, 1.36538, 1.27984
Dipole moment mu (Debye): 5.0973
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1126.2748
Zero-point vibrational energy (Hartree): 0.171023
Internal energy at 0 K (Hartree): -440.317334
Internal energy at 298.15 K (Hartree): -440.307955
Enthalpy at 298.15 K (Hartree): -440.307011
Free energy at 298.15 K (Hartree): -440.351384
Heat capacity at 298.15 K (cal/mol K): 35.426
Atomization energy at 0 K (kcal/mol): -1895.5038861201
Atomization energy at 298.15 K (kcal/mol): -1907.393299143
Atomization enthalpy at 298.15 K (kcal/mol): -1918.655203166
Atomization free energy at 298.15 K (kcal/mol): -1760.366057916