Molecule SMILES: N=C1OC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 4.30276, 1.11546, 0.94042
Dipole moment mu (Debye): 3.931
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1185.4069
Zero-point vibrational energy (Hartree): 0.100913
Internal energy at 0 K (Hartree): -473.808969
Internal energy at 298.15 K (Hartree): -473.801633
Enthalpy at 298.15 K (Hartree): -473.800688
Free energy at 298.15 K (Hartree): -473.841451
Heat capacity at 298.15 K (cal/mol K): 27.041
Atomization energy at 0 K (kcal/mol): -1440.852280314
Atomization energy at 298.15 K (kcal/mol): -1448.691750251
Atomization enthalpy at 298.15 K (kcal/mol): -1456.395050735
Atomization free energy at 298.15 K (kcal/mol): -1344.587379642