Molecule SMILES: CCC(O)(CO)C#CC
Rotational constants A, B, C (GHz): 2.09793, 1.01592, 0.80828
Dipole moment mu (Debye): 2.8444
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1540.3805
Zero-point vibrational energy (Hartree): 0.178566
Internal energy at 0 K (Hartree): -424.203776
Internal energy at 298.15 K (Hartree): -424.192117
Enthalpy at 298.15 K (Hartree): -424.191173
Free energy at 298.15 K (Hartree): -424.242636
Heat capacity at 298.15 K (cal/mol K): 40.643
Atomization energy at 0 K (kcal/mol): -1972.8493904421
Atomization energy at 298.15 K (kcal/mol): -1984.197263198
Atomization enthalpy at 298.15 K (kcal/mol): -1996.052163226
Atomization free energy at 298.15 K (kcal/mol): -1834.352506561