Molecule SMILES: CC1(C)COCC11CN1
Rotational constants A, B, C (GHz): 2.04663, 1.79233, 1.33497
Dipole moment mu (Debye): 2.2641
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1090.9832
Zero-point vibrational energy (Hartree): 0.194515
Internal energy at 0 K (Hartree): -404.329414
Internal energy at 298.15 K (Hartree): -404.320403
Enthalpy at 298.15 K (Hartree): -404.319459
Free energy at 298.15 K (Hartree): -404.362721
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -2039.4174276891
Atomization energy at 298.15 K (kcal/mol): -2053.315497021
Atomization enthalpy at 298.15 K (kcal/mol): -2065.763393054
Atomization free energy at 298.15 K (kcal/mol): -1890.6984221981