Molecule SMILES: CC(C)C(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.0731, 1.41618, 0.92955
Dipole moment mu (Debye): 1.5142
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1320.4719
Zero-point vibrational energy (Hartree): 0.179465
Internal energy at 0 K (Hartree): -387.036555
Internal energy at 298.15 K (Hartree): -387.026334
Enthalpy at 298.15 K (Hartree): -387.02539
Free energy at 298.15 K (Hartree): -387.072001
Heat capacity at 298.15 K (cal/mol K): 37.685
Atomization energy at 0 K (kcal/mol): -2004.5925607161
Atomization energy at 298.15 K (kcal/mol): -2016.8434189231
Atomization enthalpy at 298.15 K (kcal/mol): -2028.698318951
Atomization free energy at 298.15 K (kcal/mol): -1864.2093847811