Molecule SMILES: CC#CC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.94388, 0.82209, 0.77859
Dipole moment mu (Debye): 3.5554
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1509.553
Zero-point vibrational energy (Hartree): 0.131939
Internal energy at 0 K (Hartree): -421.800485
Internal energy at 298.15 K (Hartree): -421.790437
Enthalpy at 298.15 K (Hartree): -421.789493
Free energy at 298.15 K (Hartree): -421.836607
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1720.4658981511
Atomization energy at 298.15 K (kcal/mol): -1729.2704769301
Atomization enthalpy at 298.15 K (kcal/mol): -1738.753392938
Atomization free energy at 298.15 K (kcal/mol): -1606.9928181721