Molecule SMILES: CCN1CC(=CC1=O)C
Rotational constants A, B, C (GHz): 2.67212, 1.21368, 0.88975
Dipole moment mu (Debye): 4.3904
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1358.6846
Zero-point vibrational energy (Hartree): 0.170721
Internal energy at 0 K (Hartree): -403.212435
Internal energy at 298.15 K (Hartree): -403.202982
Enthalpy at 298.15 K (Hartree): -403.202038
Free energy at 298.15 K (Hartree): -403.247266
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1966.3546722921
Atomization energy at 298.15 K (kcal/mol): -1978.1982771581
Atomization enthalpy at 298.15 K (kcal/mol): -1989.460181181
Atomization free energy at 298.15 K (kcal/mol): -1831.9629522891