Molecule SMILES: CC(C)N1CC1C1CO1
Rotational constants A, B, C (GHz): 2.88273, 1.08636, 0.99316
Dipole moment mu (Debye): 1.4948
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1338.6443
Zero-point vibrational energy (Hartree): 0.19249
Internal energy at 0 K (Hartree): -404.297042
Internal energy at 298.15 K (Hartree): -404.287323
Enthalpy at 298.15 K (Hartree): -404.286379
Free energy at 298.15 K (Hartree): -404.33177
Heat capacity at 298.15 K (cal/mol K): 36.204
Atomization energy at 0 K (kcal/mol): -2019.103706341
Atomization energy at 298.15 K (kcal/mol): -2032.5574993011
Atomization enthalpy at 298.15 K (kcal/mol): -2045.005395334
Atomization free energy at 298.15 K (kcal/mol): -1871.276391139