Molecule SMILES: C1CC(C1)(C#CC=O)O
Rotational constants A, B, C (GHz): 3.18659, 0.83425, 0.73911
Dipole moment mu (Debye): 2.6785
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1536.7872
Zero-point vibrational energy (Hartree): 0.133602
Internal energy at 0 K (Hartree): -421.788824
Internal energy at 298.15 K (Hartree): -421.779416
Enthalpy at 298.15 K (Hartree): -421.778472
Free energy at 298.15 K (Hartree): -421.824201
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1713.148515702
Atomization energy at 298.15 K (kcal/mol): -1722.3547002411
Atomization enthalpy at 298.15 K (kcal/mol): -1731.837616249
Atomization free energy at 298.15 K (kcal/mol): -1599.2079415181