Molecule SMILES: CCC1(CC=O)CN1C
Rotational constants A, B, C (GHz): 2.10185, 1.19675, 0.97345
Dipole moment mu (Debye): 2.8191
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1353.1579
Zero-point vibrational energy (Hartree): 0.191119
Internal energy at 0 K (Hartree): -404.330584
Internal energy at 298.15 K (Hartree): -404.319982
Enthalpy at 298.15 K (Hartree): -404.319038
Free energy at 298.15 K (Hartree): -404.36728
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -2040.1516132191
Atomization energy at 298.15 K (kcal/mol): -2053.0513157321
Atomization enthalpy at 298.15 K (kcal/mol): -2065.499211765
Atomization free energy at 298.15 K (kcal/mol): -1893.5592357291