Molecule SMILES: CN1CCC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.16516, 1.58243, 0.97407
Dipole moment mu (Debye): 3.7003
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1232.4564
Zero-point vibrational energy (Hartree): 0.171816
Internal energy at 0 K (Hartree): -403.160433
Internal energy at 298.15 K (Hartree): -403.15177
Enthalpy at 298.15 K (Hartree): -403.150826
Free energy at 298.15 K (Hartree): -403.19419
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1933.7229492741
Atomization energy at 298.15 K (kcal/mol): -1946.0622862501
Atomization enthalpy at 298.15 K (kcal/mol): -1957.324190273
Atomization free energy at 298.15 K (kcal/mol): -1798.657284605