Molecule SMILES: CC#CC(O)CC(C)O
Rotational constants A, B, C (GHz): 3.33154, 0.64889, 0.61367
Dipole moment mu (Debye): 3.1355
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1932.0193
Zero-point vibrational energy (Hartree): 0.178515
Internal energy at 0 K (Hartree): -424.201626
Internal energy at 298.15 K (Hartree): -424.190009
Enthalpy at 298.15 K (Hartree): -424.189065
Free energy at 298.15 K (Hartree): -424.240108
Heat capacity at 298.15 K (cal/mol K): 40.395
Atomization energy at 0 K (kcal/mol): -1971.500246092
Atomization energy at 298.15 K (kcal/mol): -1982.874474226
Atomization enthalpy at 298.15 K (kcal/mol): -1994.7293742541
Atomization free energy at 298.15 K (kcal/mol): -1832.7661638091