Molecule SMILES: N=C1OC2C(OC12)C=O
Rotational constants A, B, C (GHz): 5.29882, 1.08237, 0.98295
Dipole moment mu (Debye): 3.2932
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1140.2493
Zero-point vibrational energy (Hartree): 0.09979
Internal energy at 0 K (Hartree): -473.783407
Internal energy at 298.15 K (Hartree): -473.775941
Enthalpy at 298.15 K (Hartree): -473.774997
Free energy at 298.15 K (Hartree): -473.816153
Heat capacity at 298.15 K (cal/mol K): 26.873
Atomization energy at 0 K (kcal/mol): -1424.8118952561
Atomization energy at 298.15 K (kcal/mol): -1432.569789023
Atomization enthalpy at 298.15 K (kcal/mol): -1440.273717016
Atomization free energy at 298.15 K (kcal/mol): -1328.71265696