Molecule SMILES: CC#CC1OC2CC12
Rotational constants A, B, C (GHz): 5.54261, 1.12345, 1.05742
Dipole moment mu (Debye): 1.7483
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1158.119
Zero-point vibrational energy (Hartree): 0.129217
Internal energy at 0 K (Hartree): -346.530202
Internal energy at 298.15 K (Hartree): -346.522235
Enthalpy at 298.15 K (Hartree): -346.52129
Free energy at 298.15 K (Hartree): -346.564027
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1591.384786815
Atomization energy at 298.15 K (kcal/mol): -1600.6066590791
Atomization enthalpy at 298.15 K (kcal/mol): -1609.496579082
Atomization free energy at 298.15 K (kcal/mol): -1485.8534607401