Molecule SMILES: COC1C(O)C1C(N)=O
Rotational constants A, B, C (GHz): 1.90991, 1.65823, 1.15967
Dipole moment mu (Debye): 2.058
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1123.9968
Zero-point vibrational energy (Hartree): 0.14657
Internal energy at 0 K (Hartree): -476.220441
Internal energy at 298.15 K (Hartree): -476.210978
Enthalpy at 298.15 K (Hartree): -476.210034
Free energy at 298.15 K (Hartree): -476.255173
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -1698.3694237341
Atomization energy at 298.15 K (kcal/mol): -1708.428393004
Atomization enthalpy at 298.15 K (kcal/mol): -1718.504305017
Atomization free energy at 298.15 K (kcal/mol): -1576.7744947681