Molecule SMILES: CC1(C)OCC11CN1
Rotational constants A, B, C (GHz): 2.85565, 1.91915, 1.73784
Dipole moment mu (Debye): 1.964
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 890.6122
Zero-point vibrational energy (Hartree): 0.164186
Internal energy at 0 K (Hartree): -365.023666
Internal energy at 298.15 K (Hartree): -365.015324
Enthalpy at 298.15 K (Hartree): -365.01438
Free energy at 298.15 K (Hartree): -365.056018
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1751.748476819
Atomization energy at 298.15 K (kcal/mol): -1763.400063931
Atomization enthalpy at 298.15 K (kcal/mol): -1774.069599458
Atomization free energy at 298.15 K (kcal/mol): -1624.92828041