Molecule SMILES: OC1C=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.13992, 1.4674, 1.02536
Dipole moment mu (Debye): 1.5852
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1074.9033
Zero-point vibrational energy (Hartree): 0.101115
Internal energy at 0 K (Hartree): -473.867803
Internal energy at 298.15 K (Hartree): -473.860253
Enthalpy at 298.15 K (Hartree): -473.859309
Free energy at 298.15 K (Hartree): -473.900187
Heat capacity at 298.15 K (cal/mol K): 28.324
Atomization energy at 0 K (kcal/mol): -1477.77114482
Atomization energy at 298.15 K (kcal/mol): -1485.4763278311
Atomization enthalpy at 298.15 K (kcal/mol): -1493.1802558241
Atomization free energy at 298.15 K (kcal/mol): -1381.444748266