Molecule SMILES: COC1=COC(=N)O1
Rotational constants A, B, C (GHz): 5.12986, 1.52948, 1.22051
Dipole moment mu (Debye): 3.1988
Isotropic polarizability alpha (Bohr^3): 57.66
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 936.1362
Zero-point vibrational energy (Hartree): 0.094977
Internal energy at 0 K (Hartree): -435.736379
Internal energy at 298.15 K (Hartree): -435.729156
Enthalpy at 298.15 K (Hartree): -435.728212
Free energy at 298.15 K (Hartree): -435.768413
Heat capacity at 298.15 K (cal/mol K): 25.642
Atomization energy at 0 K (kcal/mol): -1299.1494529521
Atomization energy at 298.15 K (kcal/mol): -1306.170651153
Atomization enthalpy at 298.15 K (kcal/mol): -1313.28221065
Atomization free energy at 298.15 K (kcal/mol): -1211.7305466531