Molecule SMILES: N=C1OC(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.23668, 1.65809, 1.1329
Dipole moment mu (Debye): 3.791
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1048.5723
Zero-point vibrational energy (Hartree): 0.098486
Internal energy at 0 K (Hartree): -473.823189
Internal energy at 298.15 K (Hartree): -473.814917
Enthalpy at 298.15 K (Hartree): -473.813972
Free energy at 298.15 K (Hartree): -473.857044
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1449.7754582941
Atomization energy at 298.15 K (kcal/mol): -1457.027579807
Atomization enthalpy at 298.15 K (kcal/mol): -1464.730880291
Atomization free energy at 298.15 K (kcal/mol): -1354.372127479