Molecule SMILES: OC1=CC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.17076, 1.90065, 1.01337
Dipole moment mu (Debye): 2.8283
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1049.2032
Zero-point vibrational energy (Hartree): 0.077339
Internal energy at 0 K (Hartree): -509.823717
Internal energy at 298.15 K (Hartree): -509.816433
Enthalpy at 298.15 K (Hartree): -509.815489
Free energy at 298.15 K (Hartree): -509.855867
Heat capacity at 298.15 K (cal/mol K): 26.895
Atomization energy at 0 K (kcal/mol): -1313.7735501971
Atomization energy at 298.15 K (kcal/mol): -1319.867917605
Atomization enthalpy at 298.15 K (kcal/mol): -1326.3858535881
Atomization free energy at 298.15 K (kcal/mol): -1230.415254637