Molecule SMILES: OCC1NCCC1=O
Rotational constants A, B, C (GHz): 3.04222, 1.78314, 1.25357
Dipole moment mu (Debye): 3.6728
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 964.4798
Zero-point vibrational energy (Hartree): 0.143562
Internal energy at 0 K (Hartree): -401.012578
Internal energy at 298.15 K (Hartree): -401.004875
Enthalpy at 298.15 K (Hartree): -401.003931
Free energy at 298.15 K (Hartree): -401.045107
Heat capacity at 298.15 K (cal/mol K): 28.509
Atomization energy at 0 K (kcal/mol): -1608.4574241781
Atomization energy at 298.15 K (kcal/mol): -1618.7322565441
Atomization enthalpy at 298.15 K (kcal/mol): -1628.215800061
Atomization free energy at 298.15 K (kcal/mol): -1494.863234962