Molecule SMILES: N=C(OC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 5.02443, 0.79952, 0.7342
Dipole moment mu (Debye): 3.2877
Isotropic polarizability alpha (Bohr^3): 59.2
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.1134
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1428.0976
Zero-point vibrational energy (Hartree): 0.073291
Internal energy at 0 K (Hartree): -509.778833
Internal energy at 298.15 K (Hartree): -509.76992
Enthalpy at 298.15 K (Hartree): -509.768976
Free energy at 298.15 K (Hartree): -509.814424
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1285.6084362411
Atomization energy at 298.15 K (kcal/mol): -1290.680591488
Atomization enthalpy at 298.15 K (kcal/mol): -1297.198527471
Atomization free energy at 298.15 K (kcal/mol): -1204.40939915