Molecule SMILES: CC1(CC(=O)CO1)C#C
Rotational constants A, B, C (GHz): 2.53333, 1.34989, 1.19777
Dipole moment mu (Debye): 1.9483
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1112.9245
Zero-point vibrational energy (Hartree): 0.133203
Internal energy at 0 K (Hartree): -421.815804
Internal energy at 298.15 K (Hartree): -421.807037
Enthalpy at 298.15 K (Hartree): -421.806092
Free energy at 298.15 K (Hartree): -421.849187
Heat capacity at 298.15 K (cal/mol K): 33.138
Atomization energy at 0 K (kcal/mol): -1730.0787085221
Atomization energy at 298.15 K (kcal/mol): -1739.68712633
Atomization enthalpy at 298.15 K (kcal/mol): -1749.169414829
Atomization free energy at 298.15 K (kcal/mol): -1614.886881392