Molecule SMILES: CN1CCC=CC1=O
Rotational constants A, B, C (GHz): 3.17392, 2.18332, 1.34638
Dipole moment mu (Debye): 4.0169
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 907.5683
Zero-point vibrational energy (Hartree): 0.144054
Internal energy at 0 K (Hartree): -363.910936
Internal energy at 298.15 K (Hartree): -363.903415
Enthalpy at 298.15 K (Hartree): -363.902471
Free energy at 298.15 K (Hartree): -363.942691
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1681.352007163
Atomization energy at 298.15 K (kcal/mol): -1691.741673676
Atomization enthalpy at 298.15 K (kcal/mol): -1701.225217193
Atomization free energy at 298.15 K (kcal/mol): -1567.528149653