Molecule SMILES: CC#CC(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.09707, 1.07606, 0.98626
Dipole moment mu (Debye): 3.9852
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1322.7456
Zero-point vibrational energy (Hartree): 0.106327
Internal energy at 0 K (Hartree): -457.738271
Internal energy at 298.15 K (Hartree): -457.727541
Enthalpy at 298.15 K (Hartree): -457.726596
Free energy at 298.15 K (Hartree): -457.776287
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -1545.0928203761
Atomization energy at 298.15 K (kcal/mol): -1551.69170502
Atomization enthalpy at 298.15 K (kcal/mol): -1559.988001509
Atomization free energy at 298.15 K (kcal/mol): -1445.9231805431