Molecule SMILES: CC(C)(CC#N)OC
Rotational constants A, B, C (GHz): 2.92704, 1.48232, 1.27983
Dipole moment mu (Debye): 4.6585
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1054.5423
Zero-point vibrational energy (Hartree): 0.162559
Internal energy at 0 K (Hartree): -365.077244
Internal energy at 298.15 K (Hartree): -365.067559
Enthalpy at 298.15 K (Hartree): -365.066614
Free energy at 298.15 K (Hartree): -365.111484
Heat capacity at 298.15 K (cal/mol K): 34.682
Atomization energy at 0 K (kcal/mol): -1785.3691540211
Atomization energy at 298.15 K (kcal/mol): -1796.177996546
Atomization enthalpy at 298.15 K (kcal/mol): -1806.846904564
Atomization free energy at 298.15 K (kcal/mol): -1659.733694604