Molecule SMILES: OCC1=CCCC1C#C
Rotational constants A, B, C (GHz): 1.95961, 1.48883, 0.89004
Dipole moment mu (Debye): 0.893
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1303.8468
Zero-point vibrational energy (Hartree): 0.158236
Internal energy at 0 K (Hartree): -385.864207
Internal energy at 298.15 K (Hartree): -385.854873
Enthalpy at 298.15 K (Hartree): -385.853929
Free energy at 298.15 K (Hartree): -385.898554
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1896.7852594981
Atomization energy at 298.15 K (kcal/mol): -1907.8156127
Atomization enthalpy at 298.15 K (kcal/mol): -1918.484520718
Atomization free energy at 298.15 K (kcal/mol): -1769.0834129441