Molecule SMILES: CC1=COC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.1471, 1.48475, 1.01518
Dipole moment mu (Debye): 3.9914
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1097.9235
Zero-point vibrational energy (Hartree): 0.100668
Internal energy at 0 K (Hartree): -473.864131
Internal energy at 298.15 K (Hartree): -473.856354
Enthalpy at 298.15 K (Hartree): -473.85541
Free energy at 298.15 K (Hartree): -473.896749
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1475.4669317721
Atomization energy at 298.15 K (kcal/mol): -1483.0296702401
Atomization enthalpy at 298.15 K (kcal/mol): -1490.7335982331
Atomization free energy at 298.15 K (kcal/mol): -1379.2873723241