Molecule SMILES: CC(C)(C)N1CC1CO
Rotational constants A, B, C (GHz): 2.38144, 1.22739, 1.105
Dipole moment mu (Debye): 1.2219
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1286.7684
Zero-point vibrational energy (Hartree): 0.214618
Internal energy at 0 K (Hartree): -405.509044
Internal energy at 298.15 K (Hartree): -405.498277
Enthalpy at 298.15 K (Hartree): -405.497332
Free energy at 298.15 K (Hartree): -405.543878
Heat capacity at 298.15 K (cal/mol K): 41.059
Atomization energy at 0 K (kcal/mol): -2151.7942494451
Atomization energy at 298.15 K (kcal/mol): -2166.367518461
Atomization enthalpy at 298.15 K (kcal/mol): -2180.000778995
Atomization free energy at 298.15 K (kcal/mol): -1990.662488425