Molecule SMILES: CC(C)(CN1CC1)O
Rotational constants A, B, C (GHz): 3.82205, 1.26117, 1.2026
Dipole moment mu (Debye): 2.6354
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1129.4988
Zero-point vibrational energy (Hartree): 0.186923
Internal energy at 0 K (Hartree): -366.238067
Internal energy at 298.15 K (Hartree): -366.228869
Enthalpy at 298.15 K (Hartree): -366.227925
Free energy at 298.15 K (Hartree): -366.271467
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -1885.9444140141
Atomization energy at 298.15 K (kcal/mol): -1898.83595891
Atomization enthalpy at 298.15 K (kcal/mol): -1910.691486447
Atomization free energy at 298.15 K (kcal/mol): -1746.410885265