Molecule SMILES: CN1C(CCO)CC1=O
Rotational constants A, B, C (GHz): 3.42424, 0.85719, 0.73393
Dipole moment mu (Debye): 4.2081
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1541.4925
Zero-point vibrational energy (Hartree): 0.169708
Internal energy at 0 K (Hartree): -440.304008
Internal energy at 298.15 K (Hartree): -440.293942
Enthalpy at 298.15 K (Hartree): -440.292998
Free energy at 298.15 K (Hartree): -440.339786
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -1887.1417011861
Atomization energy at 298.15 K (kcal/mol): -1898.6000155261
Atomization enthalpy at 298.15 K (kcal/mol): -1909.861919549
Atomization free energy at 298.15 K (kcal/mol): -1753.088208534