Molecule SMILES: OC1=COC(=N)C=C1O
Rotational constants A, B, C (GHz): 3.17991, 1.39823, 0.97119
Dipole moment mu (Debye): 2.912
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1115.3065
Zero-point vibrational energy (Hartree): 0.101088
Internal energy at 0 K (Hartree): -473.845638
Internal energy at 298.15 K (Hartree): -473.837923
Enthalpy at 298.15 K (Hartree): -473.836978
Free energy at 298.15 K (Hartree): -473.877684
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1463.8624078351
Atomization energy at 298.15 K (kcal/mol): -1471.464051861
Atomization enthalpy at 298.15 K (kcal/mol): -1479.167352345
Atomization free energy at 298.15 K (kcal/mol): -1367.323913239