Molecule SMILES: CCC1NC(=O)C1O
Rotational constants A, B, C (GHz): 3.45428, 1.49528, 1.17605
Dipole moment mu (Debye): 2.7776
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1040.4283
Zero-point vibrational energy (Hartree): 0.141133
Internal energy at 0 K (Hartree): -401.019741
Internal energy at 298.15 K (Hartree): -401.010987
Enthalpy at 298.15 K (Hartree): -401.010043
Free energy at 298.15 K (Hartree): -401.053378
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1612.952271145
Atomization energy at 298.15 K (kcal/mol): -1622.567591552
Atomization enthalpy at 298.15 K (kcal/mol): -1632.051135069
Atomization free energy at 298.15 K (kcal/mol): -1500.053361901