Molecule SMILES: CC#CC(C)(O)C(C)O
Rotational constants A, B, C (GHz): 2.58283, 0.97493, 0.85491
Dipole moment mu (Debye): 2.441
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1495.3838
Zero-point vibrational energy (Hartree): 0.177882
Internal energy at 0 K (Hartree): -424.206304
Internal energy at 298.15 K (Hartree): -424.194704
Enthalpy at 298.15 K (Hartree): -424.19376
Free energy at 298.15 K (Hartree): -424.245227
Heat capacity at 298.15 K (cal/mol K): 41.337
Atomization energy at 0 K (kcal/mol): -1974.4357331941
Atomization energy at 298.15 K (kcal/mol): -1985.8206289811
Atomization enthalpy at 298.15 K (kcal/mol): -1997.675529009
Atomization free energy at 298.15 K (kcal/mol): -1835.9783823801