Molecule SMILES: C#CC#CC1=CCOC1
Rotational constants A, B, C (GHz): 7.92476, 0.64617, 0.60196
Dipole moment mu (Debye): 1.0977
Isotropic polarizability alpha (Bohr^3): 100.1
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1747.3209
Zero-point vibrational energy (Hartree): 0.111459
Internal energy at 0 K (Hartree): -383.441469
Internal energy at 298.15 K (Hartree): -383.432932
Enthalpy at 298.15 K (Hartree): -383.431988
Free energy at 298.15 K (Hartree): -383.475518
Heat capacity at 298.15 K (cal/mol K): 30.528
Atomization energy at 0 K (kcal/mol): -1632.198599684
Atomization energy at 298.15 K (kcal/mol): -1640.1748665831
Atomization enthalpy at 298.15 K (kcal/mol): -1648.471790581
Atomization free energy at 298.15 K (kcal/mol): -1531.0516789921