Molecule SMILES: COCC(O)C#CC
Rotational constants A, B, C (GHz): 2.52038, 1.14305, 0.82421
Dipole moment mu (Debye): 2.0791
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1413.1076
Zero-point vibrational energy (Hartree): 0.150136
Internal energy at 0 K (Hartree): -384.89667
Internal energy at 298.15 K (Hartree): -384.886207
Enthalpy at 298.15 K (Hartree): -384.885263
Free energy at 298.15 K (Hartree): -384.934489
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -1684.32828235
Atomization energy at 298.15 K (kcal/mol): -1693.7603701291
Atomization enthalpy at 298.15 K (kcal/mol): -1703.836909651
Atomization free energy at 298.15 K (kcal/mol): -1567.676241777