Molecule SMILES: COC(=O)C(N)C(N)=O
Rotational constants A, B, C (GHz): 2.57075, 1.24055, 0.92782
Dipole moment mu (Debye): 4.9594
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1257.4882
Zero-point vibrational energy (Hartree): 0.134901
Internal energy at 0 K (Hartree): -492.340142
Internal energy at 298.15 K (Hartree): -492.330019
Enthalpy at 298.15 K (Hartree): -492.329075
Free energy at 298.15 K (Hartree): -492.375901
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1624.8787071991
Atomization energy at 298.15 K (kcal/mol): -1633.6343402761
Atomization enthalpy at 298.15 K (kcal/mol): -1643.1172562841
Atomization free energy at 298.15 K (kcal/mol): -1510.3056039431