Molecule SMILES: O=CCCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.56986, 0.81904, 0.64814
Dipole moment mu (Debye): 3.0145
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1642.446
Zero-point vibrational energy (Hartree): 0.131097
Internal energy at 0 K (Hartree): -421.805775
Internal energy at 298.15 K (Hartree): -421.795514
Enthalpy at 298.15 K (Hartree): -421.79457
Free energy at 298.15 K (Hartree): -421.843002
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1723.7854207611
Atomization energy at 298.15 K (kcal/mol): -1732.4563401231
Atomization enthalpy at 298.15 K (kcal/mol): -1741.939256131
Atomization free energy at 298.15 K (kcal/mol): -1611.005738227