Molecule SMILES: N=C1OC(=O)C=C1C=O
Rotational constants A, B, C (GHz): 2.81983, 1.37727, 0.92532
Dipole moment mu (Debye): 1.1445
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.1297
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1131.8022
Zero-point vibrational energy (Hartree): 0.077411
Internal energy at 0 K (Hartree): -472.683341
Internal energy at 298.15 K (Hartree): -472.675989
Enthalpy at 298.15 K (Hartree): -472.675045
Free energy at 298.15 K (Hartree): -472.715723
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1362.362199576
Atomization energy at 298.15 K (kcal/mol): -1368.414523881
Atomization enthalpy at 298.15 K (kcal/mol): -1374.932459864
Atomization free energy at 298.15 K (kcal/mol): -1279.405509776