Molecule SMILES: COCC(O)C#C
Rotational constants A, B, C (GHz): 4.02162, 1.68703, 1.26032
Dipole moment mu (Debye): 1.8302
Isotropic polarizability alpha (Bohr^3): 59.54
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 936.8375
Zero-point vibrational energy (Hartree): 0.121879
Internal energy at 0 K (Hartree): -345.596027
Internal energy at 298.15 K (Hartree): -345.587465
Enthalpy at 298.15 K (Hartree): -345.58652
Free energy at 298.15 K (Hartree): -345.629143
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1399.862764925
Atomization energy at 298.15 K (kcal/mol): -1407.821461572
Atomization enthalpy at 298.15 K (kcal/mol): -1416.119013079
Atomization free energy at 298.15 K (kcal/mol): -1302.757629702