Molecule SMILES: CCCC1OC1C#C
Rotational constants A, B, C (GHz): 3.78534, 1.08904, 0.91924
Dipole moment mu (Debye): 1.661
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1291.4356
Zero-point vibrational energy (Hartree): 0.151198
Internal energy at 0 K (Hartree): -347.754057
Internal energy at 298.15 K (Hartree): -347.745064
Enthalpy at 298.15 K (Hartree): -347.74412
Free energy at 298.15 K (Hartree): -347.788288
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1731.513194096
Atomization energy at 298.15 K (kcal/mol): -1741.8683476141
Atomization enthalpy at 298.15 K (kcal/mol): -1751.944887136
Atomization free energy at 298.15 K (kcal/mol): -1612.8656749031