Molecule SMILES: C#CC1CC2OC2CO1
Rotational constants A, B, C (GHz): 3.87349, 1.19309, 1.00635
Dipole moment mu (Debye): 2.4423
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1165.1571
Zero-point vibrational energy (Hartree): 0.135776
Internal energy at 0 K (Hartree): -421.769292
Internal energy at 298.15 K (Hartree): -421.761499
Enthalpy at 298.15 K (Hartree): -421.760555
Free energy at 298.15 K (Hartree): -421.801618
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1700.8920099141
Atomization energy at 298.15 K (kcal/mol): -1711.1116214881
Atomization enthalpy at 298.15 K (kcal/mol): -1720.5945374961
Atomization free energy at 298.15 K (kcal/mol): -1585.0369057711