Molecule SMILES: OC(C#C)C1=CCCC1
Rotational constants A, B, C (GHz): 3.08907, 1.10425, 0.86735
Dipole moment mu (Debye): 1.5019
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1347.3734
Zero-point vibrational energy (Hartree): 0.158492
Internal energy at 0 K (Hartree): -385.864556
Internal energy at 298.15 K (Hartree): -385.855392
Enthalpy at 298.15 K (Hartree): -385.854448
Free energy at 298.15 K (Hartree): -385.898812
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1897.004260139
Atomization energy at 298.15 K (kcal/mol): -1908.1412898711
Atomization enthalpy at 298.15 K (kcal/mol): -1918.810197889
Atomization free energy at 298.15 K (kcal/mol): -1769.2453102661