Molecule SMILES: CCN1CC=CCC1=O
Rotational constants A, B, C (GHz): 2.63043, 1.41897, 1.00771
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1222.4762
Zero-point vibrational energy (Hartree): 0.172029
Internal energy at 0 K (Hartree): -403.199958
Internal energy at 298.15 K (Hartree): -403.191011
Enthalpy at 298.15 K (Hartree): -403.190067
Free energy at 298.15 K (Hartree): -403.234266
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1958.525242499
Atomization energy at 298.15 K (kcal/mol): -1970.6863669191
Atomization enthalpy at 298.15 K (kcal/mol): -1981.948270942
Atomization free energy at 298.15 K (kcal/mol): -1823.805335289