Molecule SMILES: COC(CC#C)C(C)O
Rotational constants A, B, C (GHz): 2.27192, 1.1013, 0.80007
Dipole moment mu (Debye): 1.6407
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1467.1565
Zero-point vibrational energy (Hartree): 0.177916
Internal energy at 0 K (Hartree): -424.181655
Internal energy at 298.15 K (Hartree): -424.170386
Enthalpy at 298.15 K (Hartree): -424.169442
Free energy at 298.15 K (Hartree): -424.218667
Heat capacity at 298.15 K (cal/mol K): 40.109
Atomization energy at 0 K (kcal/mol): -1958.968263853
Atomization energy at 298.15 K (kcal/mol): -1970.5608651191
Atomization enthalpy at 298.15 K (kcal/mol): -1982.415765147
Atomization free energy at 298.15 K (kcal/mol): -1819.3117433401