Molecule SMILES: C1CN1C(=O)CCO
Rotational constants A, B, C (GHz): 5.18888, 1.03176, 0.89582
Dipole moment mu (Debye): 1.7821
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1264.0569
Zero-point vibrational energy (Hartree): 0.140775
Internal energy at 0 K (Hartree): -400.989929
Internal energy at 298.15 K (Hartree): -400.981066
Enthalpy at 298.15 K (Hartree): -400.980121
Free energy at 298.15 K (Hartree): -401.024567
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1594.2449728371
Atomization energy at 298.15 K (kcal/mol): -1603.7918947631
Atomization enthalpy at 298.15 K (kcal/mol): -1613.274810771
Atomization free energy at 298.15 K (kcal/mol): -1481.974200102