Molecule SMILES: OCC(CC1CN1)C=O
Rotational constants A, B, C (GHz): 2.65878, 0.89862, 0.74875
Dipole moment mu (Debye): 4.5409
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1544.1773
Zero-point vibrational energy (Hartree): 0.169079
Internal energy at 0 K (Hartree): -440.254545
Internal energy at 298.15 K (Hartree): -440.244392
Enthalpy at 298.15 K (Hartree): -440.243448
Free energy at 298.15 K (Hartree): -440.290963
Heat capacity at 298.15 K (cal/mol K): 35.436
Atomization energy at 0 K (kcal/mol): -1856.1032235191
Atomization energy at 298.15 K (kcal/mol): -1867.5069445761
Atomization enthalpy at 298.15 K (kcal/mol): -1878.768848599
Atomization free energy at 298.15 K (kcal/mol): -1722.451336627