Molecule SMILES: C#CC1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 5.09601, 0.92894, 0.89702
Dipole moment mu (Debye): 1.6484
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1310.9453
Zero-point vibrational energy (Hartree): 0.134426
Internal energy at 0 K (Hartree): -421.743396
Internal energy at 298.15 K (Hartree): -421.734958
Enthalpy at 298.15 K (Hartree): -421.734014
Free energy at 298.15 K (Hartree): -421.777204
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1684.6420368501
Atomization energy at 298.15 K (kcal/mol): -1694.4569051191
Atomization enthalpy at 298.15 K (kcal/mol): -1703.939821127
Atomization free energy at 298.15 K (kcal/mol): -1569.716901045