Molecule SMILES: CC1(CO)OC1C(N)=O
Rotational constants A, B, C (GHz): 3.60981, 0.9377, 0.9123
Dipole moment mu (Debye): 2.325
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1332.2359
Zero-point vibrational energy (Hartree): 0.145522
Internal energy at 0 K (Hartree): -476.237192
Internal energy at 298.15 K (Hartree): -476.227367
Enthalpy at 298.15 K (Hartree): -476.226423
Free energy at 298.15 K (Hartree): -476.272067
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1708.8808269931
Atomization energy at 298.15 K (kcal/mol): -1718.712638005
Atomization enthalpy at 298.15 K (kcal/mol): -1728.788550018
Atomization free energy at 298.15 K (kcal/mol): -1587.3756318141