Molecule SMILES: CC(C)(C#N)C1(CC1)O
Rotational constants A, B, C (GHz): 2.18115, 1.44212, 1.2908
Dipole moment mu (Debye): 3.2773
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1127.3924
Zero-point vibrational energy (Hartree): 0.16858
Internal energy at 0 K (Hartree): -403.153581
Internal energy at 298.15 K (Hartree): -403.14375
Enthalpy at 298.15 K (Hartree): -403.142805
Free energy at 298.15 K (Hartree): -403.187605
Heat capacity at 298.15 K (cal/mol K): 37.534
Atomization energy at 0 K (kcal/mol): -1929.423257606
Atomization energy at 298.15 K (kcal/mol): -1941.0296640701
Atomization enthalpy at 298.15 K (kcal/mol): -1952.290940584
Atomization free energy at 298.15 K (kcal/mol): -1794.5251378401