Molecule SMILES: CC1CC(O)(C#C)C1O
Rotational constants A, B, C (GHz): 2.044, 1.4495, 1.33452
Dipole moment mu (Debye): 1.3088
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1116.8754
Zero-point vibrational energy (Hartree): 0.155912
Internal energy at 0 K (Hartree): -422.976654
Internal energy at 298.15 K (Hartree): -422.966728
Enthalpy at 298.15 K (Hartree): -422.965784
Free energy at 298.15 K (Hartree): -423.010792
Heat capacity at 298.15 K (cal/mol K): 37.379
Atomization energy at 0 K (kcal/mol): -1830.6709112581
Atomization energy at 298.15 K (kcal/mol): -1841.329151623
Atomization enthalpy at 298.15 K (kcal/mol): -1851.998059641
Atomization free energy at 298.15 K (kcal/mol): -1702.581891651