Molecule SMILES: CC(C)CN1CC1
Rotational constants A, B, C (GHz): 5.40145, 1.43993, 1.3227
Dipole moment mu (Debye): 1.0589
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1005.0328
Zero-point vibrational energy (Hartree): 0.182393
Internal energy at 0 K (Hartree): -291.017433
Internal energy at 298.15 K (Hartree): -291.009082
Enthalpy at 298.15 K (Hartree): -291.008138
Free energy at 298.15 K (Hartree): -291.050031
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1788.018497019
Atomization energy at 298.15 K (kcal/mol): -1800.552989294
Atomization enthalpy at 298.15 K (kcal/mol): -1811.816148335
Atomization free energy at 298.15 K (kcal/mol): -1657.364848129