Molecule SMILES: CCN1CC=CC(=O)C1
Rotational constants A, B, C (GHz): 3.25048, 1.1032, 0.87228
Dipole moment mu (Debye): 3.7857
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1352.5673
Zero-point vibrational energy (Hartree): 0.171232
Internal energy at 0 K (Hartree): -403.1699
Internal energy at 298.15 K (Hartree): -403.161106
Enthalpy at 298.15 K (Hartree): -403.160162
Free energy at 298.15 K (Hartree): -403.20361
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1939.663576977
Atomization energy at 298.15 K (kcal/mol): -1951.9207102741
Atomization enthalpy at 298.15 K (kcal/mol): -1963.182614297
Atomization free energy at 298.15 K (kcal/mol): -1804.5684193851