Molecule SMILES: CC(CC1CO1)C#C
Rotational constants A, B, C (GHz): 4.4633, 1.06656, 0.95158
Dipole moment mu (Debye): 1.6699
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1240.6929
Zero-point vibrational energy (Hartree): 0.151443
Internal energy at 0 K (Hartree): -347.749648
Internal energy at 298.15 K (Hartree): -347.740713
Enthalpy at 298.15 K (Hartree): -347.739769
Free energy at 298.15 K (Hartree): -347.783747
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1728.746506915
Atomization energy at 298.15 K (kcal/mol): -1739.1380559551
Atomization enthalpy at 298.15 K (kcal/mol): -1749.214595477
Atomization free energy at 298.15 K (kcal/mol): -1610.0161565341