Molecule SMILES: CC#CC(CO)C(C)O
Rotational constants A, B, C (GHz): 2.24089, 0.95051, 0.69686
Dipole moment mu (Debye): 2.7771
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1647.7999
Zero-point vibrational energy (Hartree): 0.179742
Internal energy at 0 K (Hartree): -424.203953
Internal energy at 298.15 K (Hartree): -424.192781
Enthalpy at 298.15 K (Hartree): -424.191837
Free energy at 298.15 K (Hartree): -424.241417
Heat capacity at 298.15 K (cal/mol K): 39.492
Atomization energy at 0 K (kcal/mol): -1972.9604595351
Atomization energy at 298.15 K (kcal/mol): -1984.6139291741
Atomization enthalpy at 298.15 K (kcal/mol): -1996.4688292021
Atomization free energy at 298.15 K (kcal/mol): -1833.5875730901