Molecule SMILES: CC(C)(CC#C)C1CO1
Rotational constants A, B, C (GHz): 3.31043, 0.98852, 0.93275
Dipole moment mu (Debye): 1.6806
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1353.0495
Zero-point vibrational energy (Hartree): 0.179118
Internal energy at 0 K (Hartree): -387.040215
Internal energy at 298.15 K (Hartree): -387.030074
Enthalpy at 298.15 K (Hartree): -387.02913
Free energy at 298.15 K (Hartree): -387.074909
Heat capacity at 298.15 K (cal/mol K): 38.16
Atomization energy at 0 K (kcal/mol): -2006.8892436561
Atomization energy at 298.15 K (kcal/mol): -2019.1903025831
Atomization enthalpy at 298.15 K (kcal/mol): -2031.045202611
Atomization free energy at 298.15 K (kcal/mol): -1866.0341809531