Molecule SMILES: CC1CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.68227, 1.80518, 1.62838
Dipole moment mu (Debye): 1.3478
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 917.6773
Zero-point vibrational energy (Hartree): 0.15241
Internal energy at 0 K (Hartree): -347.762683
Internal energy at 298.15 K (Hartree): -347.754212
Enthalpy at 298.15 K (Hartree): -347.753268
Free energy at 298.15 K (Hartree): -347.795193
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1736.92608673
Atomization energy at 298.15 K (kcal/mol): -1747.6087999461
Atomization enthalpy at 298.15 K (kcal/mol): -1757.685339468
Atomization free energy at 298.15 K (kcal/mol): -1617.198624548