Molecule SMILES: CC1CC(=O)C1(O)C#C
Rotational constants A, B, C (GHz): 2.02049, 1.53585, 1.29624
Dipole moment mu (Debye): 1.8877
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1093.5399
Zero-point vibrational energy (Hartree): 0.131692
Internal energy at 0 K (Hartree): -421.794549
Internal energy at 298.15 K (Hartree): -421.784747
Enthalpy at 298.15 K (Hartree): -421.783803
Free energy at 298.15 K (Hartree): -421.829702
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -1716.7410047271
Atomization energy at 298.15 K (kcal/mol): -1725.69995072
Atomization enthalpy at 298.15 K (kcal/mol): -1735.182866728
Atomization free energy at 298.15 K (kcal/mol): -1602.659868527