Molecule SMILES: CC(C)N1CC12COC2
Rotational constants A, B, C (GHz): 3.30981, 1.02769, 0.94675
Dipole moment mu (Debye): 1.9566
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1363.1152
Zero-point vibrational energy (Hartree): 0.192649
Internal energy at 0 K (Hartree): -404.293368
Internal energy at 298.15 K (Hartree): -404.283811
Enthalpy at 298.15 K (Hartree): -404.282866
Free energy at 298.15 K (Hartree): -404.327916
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -2016.798238275
Atomization energy at 298.15 K (kcal/mol): -2030.3536876931
Atomization enthalpy at 298.15 K (kcal/mol): -2042.800956217
Atomization free energy at 298.15 K (kcal/mol): -1868.8579714531