Molecule SMILES: CCCC1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.53051, 0.95357, 0.8628
Dipole moment mu (Debye): 1.0167
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1486.2839
Zero-point vibrational energy (Hartree): 0.179546
Internal energy at 0 K (Hartree): -387.046527
Internal energy at 298.15 K (Hartree): -387.035955
Enthalpy at 298.15 K (Hartree): -387.035011
Free energy at 298.15 K (Hartree): -387.082839
Heat capacity at 298.15 K (cal/mol K): 38.264
Atomization energy at 0 K (kcal/mol): -2010.8500804641
Atomization energy at 298.15 K (kcal/mol): -2022.8806830121
Atomization enthalpy at 298.15 K (kcal/mol): -2034.73558304
Atomization free energy at 298.15 K (kcal/mol): -1871.010327323