Molecule SMILES: CCC#CC(CO)CO
Rotational constants A, B, C (GHz): 3.42586, 0.61921, 0.5538
Dipole moment mu (Debye): 3.3329
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 2044.2004
Zero-point vibrational energy (Hartree): 0.180463
Internal energy at 0 K (Hartree): -424.19673
Internal energy at 298.15 K (Hartree): -424.185599
Enthalpy at 298.15 K (Hartree): -424.184655
Free energy at 298.15 K (Hartree): -424.234792
Heat capacity at 298.15 K (cal/mol K): 38.849
Atomization energy at 0 K (kcal/mol): -1968.4279620281
Atomization energy at 298.15 K (kcal/mol): -1980.1071595361
Atomization enthalpy at 298.15 K (kcal/mol): -1991.9620595641
Atomization free energy at 298.15 K (kcal/mol): -1829.4303259651