Molecule SMILES: N=COC1CCOC1=O
Rotational constants A, B, C (GHz): 2.88019, 1.24299, 1.0001
Dipole moment mu (Debye): 3.5736
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1185.2745
Zero-point vibrational energy (Hartree): 0.124843
Internal energy at 0 K (Hartree): -475.056808
Internal energy at 298.15 K (Hartree): -475.048539
Enthalpy at 298.15 K (Hartree): -475.047595
Free energy at 298.15 K (Hartree): -475.090732
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1596.030863451
Atomization energy at 298.15 K (kcal/mol): -1605.0619729791
Atomization enthalpy at 298.15 K (kcal/mol): -1613.951892982
Atomization free energy at 298.15 K (kcal/mol): -1487.299868985