Molecule SMILES: CC(=O)C1(CC#C)CO1
Rotational constants A, B, C (GHz): 2.15032, 1.41616, 1.11931
Dipole moment mu (Debye): 1.973
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1164.1754
Zero-point vibrational energy (Hartree): 0.131531
Internal energy at 0 K (Hartree): -421.788688
Internal energy at 298.15 K (Hartree): -421.778993
Enthalpy at 298.15 K (Hartree): -421.778049
Free energy at 298.15 K (Hartree): -421.82391
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1713.063174478
Atomization energy at 298.15 K (kcal/mol): -1722.089263934
Atomization enthalpy at 298.15 K (kcal/mol): -1731.572179942
Atomization free energy at 298.15 K (kcal/mol): -1599.025336399