Molecule SMILES: CCN1CCC=CC1=O
Rotational constants A, B, C (GHz): 2.49316, 1.44533, 1.00363
Dipole moment mu (Debye): 3.9653
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1228.1388
Zero-point vibrational energy (Hartree): 0.172533
Internal energy at 0 K (Hartree): -403.201094
Internal energy at 298.15 K (Hartree): -403.192318
Enthalpy at 298.15 K (Hartree): -403.191374
Free energy at 298.15 K (Hartree): -403.235021
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1959.238092723
Atomization energy at 298.15 K (kcal/mol): -1971.5065211821
Atomization enthalpy at 298.15 K (kcal/mol): -1982.768425205
Atomization free energy at 298.15 K (kcal/mol): -1824.2791045841