Molecule SMILES: C#CC(=O)C1(CCC1)O
Rotational constants A, B, C (GHz): 2.94979, 1.30047, 1.10556
Dipole moment mu (Debye): 2.5453
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1136.4536
Zero-point vibrational energy (Hartree): 0.133043
Internal energy at 0 K (Hartree): -421.790044
Internal energy at 298.15 K (Hartree): -421.780884
Enthalpy at 298.15 K (Hartree): -421.77994
Free energy at 298.15 K (Hartree): -421.824283
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1713.9140766821
Atomization energy at 298.15 K (kcal/mol): -1723.2758834531
Atomization enthalpy at 298.15 K (kcal/mol): -1732.758799461
Atomization free energy at 298.15 K (kcal/mol): -1599.259397256