Molecule SMILES: CC(OC(C)=O)C(N)=O
Rotational constants A, B, C (GHz): 2.59443, 1.16443, 0.94038
Dipole moment mu (Debye): 2.5356
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1296.1581
Zero-point vibrational energy (Hartree): 0.144996
Internal energy at 0 K (Hartree): -476.303116
Internal energy at 298.15 K (Hartree): -476.292848
Enthalpy at 298.15 K (Hartree): -476.291904
Free energy at 298.15 K (Hartree): -476.339527
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -1750.2487303091
Atomization energy at 298.15 K (kcal/mol): -1759.802554834
Atomization enthalpy at 298.15 K (kcal/mol): -1769.878466847
Atomization free energy at 298.15 K (kcal/mol): -1629.707388954