Molecule SMILES: CC1NC1COC=O
Rotational constants A, B, C (GHz): 5.06151, 1.00221, 0.96196
Dipole moment mu (Debye): 4.9185
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1234.7978
Zero-point vibrational energy (Hartree): 0.141374
Internal energy at 0 K (Hartree): -400.994159
Internal energy at 298.15 K (Hartree): -400.985605
Enthalpy at 298.15 K (Hartree): -400.98466
Free energy at 298.15 K (Hartree): -401.028162
Heat capacity at 298.15 K (cal/mol K): 29.85
Atomization energy at 0 K (kcal/mol): -1596.8993359071
Atomization energy at 298.15 K (kcal/mol): -1606.6401581141
Atomization enthalpy at 298.15 K (kcal/mol): -1616.123074122
Atomization free energy at 298.15 K (kcal/mol): -1484.230094957