Molecule SMILES: CC1NC2COC1C2=O
Rotational constants A, B, C (GHz): 2.64401, 1.61859, 1.49534
Dipole moment mu (Debye): 1.8212
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 978.703
Zero-point vibrational energy (Hartree): 0.149469
Internal energy at 0 K (Hartree): -439.085792
Internal energy at 298.15 K (Hartree): -439.078181
Enthalpy at 298.15 K (Hartree): -439.077237
Free energy at 298.15 K (Hartree): -439.117764
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1750.5518171561
Atomization energy at 298.15 K (kcal/mol): -1761.773560603
Atomization enthalpy at 298.15 K (kcal/mol): -1771.849472616
Atomization free energy at 298.15 K (kcal/mol): -1627.480987022