Molecule SMILES: CC#CC#CCO
Rotational constants A, B, C (GHz): 22.60627, 0.76046, 0.74254
Dipole moment mu (Debye): 1.2171
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1474.0311
Zero-point vibrational energy (Hartree): 0.099342
Internal energy at 0 K (Hartree): -307.265351
Internal energy at 298.15 K (Hartree): -307.256761
Enthalpy at 298.15 K (Hartree): -307.255817
Free energy at 298.15 K (Hartree): -307.301153
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1329.379071518
Atomization energy at 298.15 K (kcal/mol): -1335.543719934
Atomization enthalpy at 298.15 K (kcal/mol): -1342.65590694
Atomization free energy at 298.15 K (kcal/mol): -1247.586410913