Molecule SMILES: CC1CCC(=O)C=CN1
Rotational constants A, B, C (GHz): 3.1421, 1.24297, 1.01359
Dipole moment mu (Debye): 2.872
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1215.8447
Zero-point vibrational energy (Hartree): 0.172232
Internal energy at 0 K (Hartree): -403.167179
Internal energy at 298.15 K (Hartree): -403.158583
Enthalpy at 298.15 K (Hartree): -403.157639
Free energy at 298.15 K (Hartree): -403.200469
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1937.956124988
Atomization energy at 298.15 K (kcal/mol): -1950.3375050671
Atomization enthalpy at 298.15 K (kcal/mol): -1961.59940909
Atomization free energy at 298.15 K (kcal/mol): -1802.5974136161