Molecule SMILES: C1CNCC(=O)C=C1
Rotational constants A, B, C (GHz): 3.30365, 1.88957, 1.26705
Dipole moment mu (Debye): 3.6547
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 945.2866
Zero-point vibrational energy (Hartree): 0.144377
Internal energy at 0 K (Hartree): -363.87791
Internal energy at 298.15 K (Hartree): -363.870604
Enthalpy at 298.15 K (Hartree): -363.86966
Free energy at 298.15 K (Hartree): -363.909918
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1660.627894929
Atomization energy at 298.15 K (kcal/mol): -1671.1524758771
Atomization enthalpy at 298.15 K (kcal/mol): -1680.636019394
Atomization free energy at 298.15 K (kcal/mol): -1546.962797196