Molecule SMILES: CC#CC(CC=O)C=O
Rotational constants A, B, C (GHz): 2.34083, 0.81385, 0.62349
Dipole moment mu (Debye): 3.9274
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1740.7342
Zero-point vibrational energy (Hartree): 0.130795
Internal energy at 0 K (Hartree): -421.816151
Internal energy at 298.15 K (Hartree): -421.805279
Enthalpy at 298.15 K (Hartree): -421.804335
Free energy at 298.15 K (Hartree): -421.856009
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1730.2964541451
Atomization energy at 298.15 K (kcal/mol): -1738.5839655081
Atomization enthalpy at 298.15 K (kcal/mol): -1748.066881516
Atomization free energy at 298.15 K (kcal/mol): -1619.16774779