Molecule SMILES: CC#CC1=CCOC1
Rotational constants A, B, C (GHz): 7.57813, 0.94273, 0.85183
Dipole moment mu (Debye): 2.0639
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1333.9813
Zero-point vibrational energy (Hartree): 0.129669
Internal energy at 0 K (Hartree): -346.588478
Internal energy at 298.15 K (Hartree): -346.580025
Enthalpy at 298.15 K (Hartree): -346.57908
Free energy at 298.15 K (Hartree): -346.623749
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1627.9535012991
Atomization energy at 298.15 K (kcal/mol): -1636.870404189
Atomization enthalpy at 298.15 K (kcal/mol): -1645.760324192
Atomization free energy at 298.15 K (kcal/mol): -1523.329553238