Molecule SMILES: CCCC(OC=O)C#C
Rotational constants A, B, C (GHz): 1.85279, 1.02308, 0.68709
Dipole moment mu (Debye): 3.8364
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1637.0512
Zero-point vibrational energy (Hartree): 0.155413
Internal energy at 0 K (Hartree): -423.017368
Internal energy at 298.15 K (Hartree): -423.006824
Enthalpy at 298.15 K (Hartree): -423.005879
Free energy at 298.15 K (Hartree): -423.054274
Heat capacity at 298.15 K (cal/mol K): 36.439
Atomization energy at 0 K (kcal/mol): -1856.219312684
Atomization energy at 298.15 K (kcal/mol): -1866.489752487
Atomization enthalpy at 298.15 K (kcal/mol): -1877.158032996
Atomization free energy at 298.15 K (kcal/mol): -1729.8672379891