Molecule SMILES: OC1CNCC(=O)C=C1
Rotational constants A, B, C (GHz): 2.90872, 1.32287, 1.01988
Dipole moment mu (Debye): 2.7033
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1163.4313
Zero-point vibrational energy (Hartree): 0.149725
Internal energy at 0 K (Hartree): -439.093119
Internal energy at 298.15 K (Hartree): -439.085022
Enthalpy at 298.15 K (Hartree): -439.084078
Free energy at 298.15 K (Hartree): -439.126203
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1755.149575599
Atomization energy at 298.15 K (kcal/mol): -1766.066349672
Atomization enthalpy at 298.15 K (kcal/mol): -1776.142261685
Atomization free energy at 298.15 K (kcal/mol): -1632.776535473