Molecule SMILES: COCC(O)CC#CC
Rotational constants A, B, C (GHz): 4.39469, 0.60093, 0.5473
Dipole moment mu (Debye): 0.6518
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 2066.5852
Zero-point vibrational energy (Hartree): 0.178851
Internal energy at 0 K (Hartree): -424.19234
Internal energy at 298.15 K (Hartree): -424.180796
Enthalpy at 298.15 K (Hartree): -424.179852
Free energy at 298.15 K (Hartree): -424.231075
Heat capacity at 298.15 K (cal/mol K): 39.021
Atomization energy at 0 K (kcal/mol): -1965.6731975181
Atomization energy at 298.15 K (kcal/mol): -1977.0932338091
Atomization enthalpy at 298.15 K (kcal/mol): -1988.948133837
Atomization free energy at 298.15 K (kcal/mol): -1827.097875012