Molecule SMILES: CN1CCC(=O)C=CC1
Rotational constants A, B, C (GHz): 3.10359, 1.21947, 0.9185
Dipole moment mu (Debye): 3.9773
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1283.7442
Zero-point vibrational energy (Hartree): 0.171813
Internal energy at 0 K (Hartree): -403.161358
Internal energy at 298.15 K (Hartree): -403.152719
Enthalpy at 298.15 K (Hartree): -403.151775
Free energy at 298.15 K (Hartree): -403.195057
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1934.303395099
Atomization energy at 298.15 K (kcal/mol): -1946.657792291
Atomization enthalpy at 298.15 K (kcal/mol): -1957.919696314
Atomization free energy at 298.15 K (kcal/mol): -1799.201334908