Molecule SMILES: O=CC1NC11COC1=O
Rotational constants A, B, C (GHz): 3.30014, 1.06436, 0.98538
Dipole moment mu (Debye): 2.3879
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1188.5617
Zero-point vibrational energy (Hartree): 0.100048
Internal energy at 0 K (Hartree): -473.818904
Internal energy at 298.15 K (Hartree): -473.811043
Enthalpy at 298.15 K (Hartree): -473.810099
Free energy at 298.15 K (Hartree): -473.85206
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1447.086582229
Atomization energy at 298.15 K (kcal/mol): -1454.596609941
Atomization enthalpy at 298.15 K (kcal/mol): -1462.300537934
Atomization free energy at 298.15 K (kcal/mol): -1351.244622623