Molecule SMILES: CCOC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.02988, 1.11108, 0.90956
Dipole moment mu (Debye): 3.0743
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1322.1564
Zero-point vibrational energy (Hartree): 0.145946
Internal energy at 0 K (Hartree): -439.036685
Internal energy at 298.15 K (Hartree): -439.027772
Enthalpy at 298.15 K (Hartree): -439.026828
Free energy at 298.15 K (Hartree): -439.071254
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1719.736732693
Atomization energy at 298.15 K (kcal/mol): -1730.141459422
Atomization enthalpy at 298.15 K (kcal/mol): -1740.217371435
Atomization free energy at 298.15 K (kcal/mol): -1598.295543432