Molecule SMILES: CC(C)(CN1CC1)OC
Rotational constants A, B, C (GHz): 3.44237, 0.88233, 0.86889
Dipole moment mu (Debye): 0.6461
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1511.198
Zero-point vibrational energy (Hartree): 0.214364
Internal energy at 0 K (Hartree): -405.509439
Internal energy at 298.15 K (Hartree): -405.498537
Enthalpy at 298.15 K (Hartree): -405.497593
Free energy at 298.15 K (Hartree): -405.545569
Heat capacity at 298.15 K (cal/mol K): 40.021
Atomization energy at 0 K (kcal/mol): -2152.0421155001
Atomization energy at 298.15 K (kcal/mol): -2166.530670801
Atomization enthalpy at 298.15 K (kcal/mol): -2180.164558844
Atomization free energy at 298.15 K (kcal/mol): -1991.7236061441