Molecule SMILES: CCN1C=CCC1=O
Rotational constants A, B, C (GHz): 3.2961, 1.84365, 1.2958
Dipole moment mu (Debye): 3.1043
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 963.1579
Zero-point vibrational energy (Hartree): 0.142524
Internal energy at 0 K (Hartree): -363.914627
Internal energy at 298.15 K (Hartree): -363.906756
Enthalpy at 298.15 K (Hartree): -363.905812
Free energy at 298.15 K (Hartree): -363.947505
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1683.668142882
Atomization energy at 298.15 K (kcal/mol): -1693.838181245
Atomization enthalpy at 298.15 K (kcal/mol): -1703.321724762
Atomization free energy at 298.15 K (kcal/mol): -1570.548977979