Molecule SMILES: CC1COC(C)C11CN1
Rotational constants A, B, C (GHz): 2.18802, 1.72253, 1.11015
Dipole moment mu (Debye): 2.2511
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1171.632
Zero-point vibrational energy (Hartree): 0.194708
Internal energy at 0 K (Hartree): -404.332851
Internal energy at 298.15 K (Hartree): -404.323723
Enthalpy at 298.15 K (Hartree): -404.322779
Free energy at 298.15 K (Hartree): -404.366738
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -2041.5741761221
Atomization energy at 298.15 K (kcal/mol): -2055.398826901
Atomization enthalpy at 298.15 K (kcal/mol): -2067.846722934
Atomization free energy at 298.15 K (kcal/mol): -1893.219125851