Molecule SMILES: CCN1CC1C1CO1
Rotational constants A, B, C (GHz): 4.3409, 1.29489, 1.15998
Dipole moment mu (Debye): 1.5002
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1102.2589
Zero-point vibrational energy (Hartree): 0.164753
Internal energy at 0 K (Hartree): -365.005245
Internal energy at 298.15 K (Hartree): -364.996891
Enthalpy at 298.15 K (Hartree): -364.995947
Free energy at 298.15 K (Hartree): -365.038351
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1740.18913353
Atomization energy at 298.15 K (kcal/mol): -1751.833190534
Atomization enthalpy at 298.15 K (kcal/mol): -1762.502726061
Atomization free energy at 298.15 K (kcal/mol): -1613.842078907