Molecule SMILES: CCOC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.39705, 0.84371, 0.82156
Dipole moment mu (Debye): 2.1263
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1438.7513
Zero-point vibrational energy (Hartree): 0.14662
Internal energy at 0 K (Hartree): -439.012659
Internal energy at 298.15 K (Hartree): -439.004065
Enthalpy at 298.15 K (Hartree): -439.003121
Free energy at 298.15 K (Hartree): -439.046763
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1704.660201459
Atomization energy at 298.15 K (kcal/mol): -1715.2651035591
Atomization enthalpy at 298.15 K (kcal/mol): -1725.341015572
Atomization free energy at 298.15 K (kcal/mol): -1582.927220513