Molecule SMILES: N=C1OCC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.02198, 1.58585, 1.2665
Dipole moment mu (Debye): 2.6869
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1036.7994
Zero-point vibrational energy (Hartree): 0.098409
Internal energy at 0 K (Hartree): -473.823768
Internal energy at 298.15 K (Hartree): -473.815182
Enthalpy at 298.15 K (Hartree): -473.814238
Free energy at 298.15 K (Hartree): -473.858267
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -1450.138786005
Atomization energy at 298.15 K (kcal/mol): -1457.193869692
Atomization enthalpy at 298.15 K (kcal/mol): -1464.897797685
Atomization free energy at 298.15 K (kcal/mol): -1355.1395709861