Molecule SMILES: CC1(COCC#C)CO1
Rotational constants A, B, C (GHz): 4.37147, 0.69367, 0.66771
Dipole moment mu (Debye): 1.1509
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1706.3355
Zero-point vibrational energy (Hartree): 0.155091
Internal energy at 0 K (Hartree): -422.955778
Internal energy at 298.15 K (Hartree): -422.945635
Enthalpy at 298.15 K (Hartree): -422.944691
Free energy at 298.15 K (Hartree): -422.991968
Heat capacity at 298.15 K (cal/mol K): 35.908
Atomization energy at 0 K (kcal/mol): -1817.5710333741
Atomization energy at 298.15 K (kcal/mol): -1828.093104286
Atomization enthalpy at 298.15 K (kcal/mol): -1838.762012304
Atomization free energy at 298.15 K (kcal/mol): -1690.769662235