Molecule SMILES: C#CC(=O)CC1(CC1)O
Rotational constants A, B, C (GHz): 3.71819, 0.94795, 0.85705
Dipole moment mu (Debye): 3.3164
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1360.5649
Zero-point vibrational energy (Hartree): 0.132709
Internal energy at 0 K (Hartree): -421.789297
Internal energy at 298.15 K (Hartree): -421.780115
Enthalpy at 298.15 K (Hartree): -421.779171
Free energy at 298.15 K (Hartree): -421.823757
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1713.445327459
Atomization energy at 298.15 K (kcal/mol): -1722.793329032
Atomization enthalpy at 298.15 K (kcal/mol): -1732.27624504
Atomization free energy at 298.15 K (kcal/mol): -1598.9293275221