Molecule SMILES: N=C1OC2CC=CC1O2
Rotational constants A, B, C (GHz): 2.89727, 1.81256, 1.5655
Dipole moment mu (Debye): 2.6074
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 897.2507
Zero-point vibrational energy (Hartree): 0.12734
Internal energy at 0 K (Hartree): -437.909222
Internal energy at 298.15 K (Hartree): -437.902725
Enthalpy at 298.15 K (Hartree): -437.901781
Free energy at 298.15 K (Hartree): -437.939965
Heat capacity at 298.15 K (cal/mol K): 26.41
Atomization energy at 0 K (kcal/mol): -1640.09517294
Atomization energy at 298.15 K (kcal/mol): -1650.238855925
Atomization enthalpy at 298.15 K (kcal/mol): -1659.128775928
Atomization free energy at 298.15 K (kcal/mol): -1529.624096017