Molecule SMILES: CN1C2COC(C2)C1=O
Rotational constants A, B, C (GHz): 2.53923, 1.84338, 1.4551
Dipole moment mu (Debye): 4.2972
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 962.2363
Zero-point vibrational energy (Hartree): 0.150126
Internal energy at 0 K (Hartree): -439.118058
Internal energy at 298.15 K (Hartree): -439.110557
Enthalpy at 298.15 K (Hartree): -439.109613
Free energy at 298.15 K (Hartree): -439.149982
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1770.7990225501
Atomization energy at 298.15 K (kcal/mol): -1782.089791987
Atomization enthalpy at 298.15 K (kcal/mol): -1792.165704
Atomization free energy at 298.15 K (kcal/mol): -1647.698071984