Molecule SMILES: COC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.29094, 1.94409, 1.38808
Dipole moment mu (Debye): 3.1268
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 890.4656
Zero-point vibrational energy (Hartree): 0.11771
Internal energy at 0 K (Hartree): -399.742623
Internal energy at 298.15 K (Hartree): -399.735042
Enthalpy at 298.15 K (Hartree): -399.734098
Free energy at 298.15 K (Hartree): -399.774923
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1439.400851997
Atomization energy at 298.15 K (kcal/mol): -1447.9751349731
Atomization enthalpy at 298.15 K (kcal/mol): -1456.27268648
Atomization free energy at 298.15 K (kcal/mol): -1339.033924992