Molecule SMILES: N=C1OC(OC=O)C=C1
Rotational constants A, B, C (GHz): 4.33502, 0.96701, 0.83959
Dipole moment mu (Debye): 3.4292
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1295.5443
Zero-point vibrational energy (Hartree): 0.1007
Internal energy at 0 K (Hartree): -473.862604
Internal energy at 298.15 K (Hartree): -473.854875
Enthalpy at 298.15 K (Hartree): -473.853931
Free energy at 298.15 K (Hartree): -473.895957
Heat capacity at 298.15 K (cal/mol K): 27.522
Atomization energy at 0 K (kcal/mol): -1474.508725529
Atomization energy at 298.15 K (kcal/mol): -1482.101584429
Atomization enthalpy at 298.15 K (kcal/mol): -1489.805512422
Atomization free energy at 298.15 K (kcal/mol): -1378.790385196