Molecule SMILES: CC1=CCCC1(O)C#C
Rotational constants A, B, C (GHz): 1.99859, 1.58951, 1.32323
Dipole moment mu (Debye): 1.1888
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1110.2277
Zero-point vibrational energy (Hartree): 0.157111
Internal energy at 0 K (Hartree): -385.872956
Internal energy at 298.15 K (Hartree): -385.863462
Enthalpy at 298.15 K (Hartree): -385.862518
Free energy at 298.15 K (Hartree): -385.906854
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -1902.2753357391
Atomization energy at 298.15 K (kcal/mol): -1913.2052875011
Atomization enthalpy at 298.15 K (kcal/mol): -1923.874195519
Atomization free energy at 298.15 K (kcal/mol): -1774.2917376441