Molecule SMILES: CC(OC(N)=O)C(N)=O
Rotational constants A, B, C (GHz): 3.02314, 1.01429, 0.86266
Dipole moment mu (Debye): 5.0956
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1341.0035
Zero-point vibrational energy (Hartree): 0.134382
Internal energy at 0 K (Hartree): -492.366859
Internal energy at 298.15 K (Hartree): -492.356722
Enthalpy at 298.15 K (Hartree): -492.355778
Free energy at 298.15 K (Hartree): -492.403192
Heat capacity at 298.15 K (cal/mol K): 35.832
Atomization energy at 0 K (kcal/mol): -1641.643865152
Atomization energy at 298.15 K (kcal/mol): -1650.390713103
Atomization enthalpy at 298.15 K (kcal/mol): -1659.873629111
Atomization free energy at 298.15 K (kcal/mol): -1527.4309520621