Molecule SMILES: CC(C)(CN1CC1)CO
Rotational constants A, B, C (GHz): 3.5006, 0.85342, 0.83849
Dipole moment mu (Debye): 2.1548
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1523.9575
Zero-point vibrational energy (Hartree): 0.215176
Internal energy at 0 K (Hartree): -405.513628
Internal energy at 298.15 K (Hartree): -405.502837
Enthalpy at 298.15 K (Hartree): -405.501893
Free energy at 298.15 K (Hartree): -405.549228
Heat capacity at 298.15 K (cal/mol K): 40.117
Atomization energy at 0 K (kcal/mol): -2154.6707507011
Atomization energy at 298.15 K (kcal/mol): -2169.228959501
Atomization enthalpy at 298.15 K (kcal/mol): -2182.862847544
Atomization free energy at 298.15 K (kcal/mol): -1994.0196615751