Molecule SMILES: CC(=O)CC1C2CCN12
Rotational constants A, B, C (GHz): 3.63809, 1.01955, 0.92875
Dipole moment mu (Debye): 3.093
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1316.2246
Zero-point vibrational energy (Hartree): 0.170284
Internal energy at 0 K (Hartree): -403.117611
Internal energy at 298.15 K (Hartree): -403.108699
Enthalpy at 298.15 K (Hartree): -403.107755
Free energy at 298.15 K (Hartree): -403.152107
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -1906.8517588761
Atomization energy at 298.15 K (kcal/mol): -1919.034846111
Atomization enthalpy at 298.15 K (kcal/mol): -1930.296750134
Atomization free energy at 298.15 K (kcal/mol): -1772.249823358