Molecule SMILES: CC(C)(C#CC#N)OC
Rotational constants A, B, C (GHz): 3.65103, 0.72721, 0.70188
Dipole moment mu (Debye): 5.9211
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1658.5573
Zero-point vibrational energy (Hartree): 0.144161
Internal energy at 0 K (Hartree): -401.926859
Internal energy at 298.15 K (Hartree): -401.916354
Enthalpy at 298.15 K (Hartree): -401.91541
Free energy at 298.15 K (Hartree): -401.963091
Heat capacity at 298.15 K (cal/mol K): 36.756
Atomization energy at 0 K (kcal/mol): -1787.495782022
Atomization energy at 298.15 K (kcal/mol): -1796.9021419321
Atomization enthalpy at 298.15 K (kcal/mol): -1806.978053945
Atomization free energy at 298.15 K (kcal/mol): -1667.3541639