Molecule SMILES: CC(C)(C#N)OC1CC1
Rotational constants A, B, C (GHz): 2.96574, 1.01495, 0.96628
Dipole moment mu (Debye): 4.6585
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1341.3528
Zero-point vibrational energy (Hartree): 0.167961
Internal energy at 0 K (Hartree): -403.13843
Internal energy at 298.15 K (Hartree): -403.12847
Enthalpy at 298.15 K (Hartree): -403.127526
Free energy at 298.15 K (Hartree): -403.173743
Heat capacity at 298.15 K (cal/mol K): 36.713
Atomization energy at 0 K (kcal/mol): -1919.9158687471
Atomization energy at 298.15 K (kcal/mol): -1931.44132655
Atomization enthalpy at 298.15 K (kcal/mol): -1942.703230573
Atomization free energy at 298.15 K (kcal/mol): -1785.826608082