Molecule SMILES: C1C=CC#CC=CCO1
Rotational constants A, B, C (GHz): 2.43315, 1.83582, 1.17989
Dipole moment mu (Debye): 0.1383
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1031.4202
Zero-point vibrational energy (Hartree): 0.137675
Internal energy at 0 K (Hartree): -384.634897
Internal energy at 298.15 K (Hartree): -384.627244
Enthalpy at 298.15 K (Hartree): -384.6263
Free energy at 298.15 K (Hartree): -384.666619
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1753.2337906221
Atomization energy at 298.15 K (kcal/mol): -1763.5418809651
Atomization enthalpy at 298.15 K (kcal/mol): -1773.024796973
Atomization free energy at 298.15 K (kcal/mol): -1637.255694715