Molecule SMILES: CCN1CC=C(C1=O)C
Rotational constants A, B, C (GHz): 3.10333, 1.20124, 0.93225
Dipole moment mu (Debye): 3.5628
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1316.2287
Zero-point vibrational energy (Hartree): 0.170684
Internal energy at 0 K (Hartree): -403.213388
Internal energy at 298.15 K (Hartree): -403.203848
Enthalpy at 298.15 K (Hartree): -403.202903
Free energy at 298.15 K (Hartree): -403.248448
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1966.952688369
Atomization energy at 298.15 K (kcal/mol): -1978.7416999521
Atomization enthalpy at 298.15 K (kcal/mol): -1990.002976466
Atomization free energy at 298.15 K (kcal/mol): -1832.704667927