Molecule SMILES: CC(=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.95224, 1.97737, 1.34319
Dipole moment mu (Debye): 1.9352
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 905.5096
Zero-point vibrational energy (Hartree): 0.103124
Internal energy at 0 K (Hartree): -382.495201
Internal energy at 298.15 K (Hartree): -382.486843
Enthalpy at 298.15 K (Hartree): -382.485898
Free energy at 298.15 K (Hartree): -382.528233
Heat capacity at 298.15 K (cal/mol K): 29.727
Atomization energy at 0 K (kcal/mol): -1433.0881114571
Atomization energy at 298.15 K (kcal/mol): -1440.286894705
Atomization enthalpy at 298.15 K (kcal/mol): -1447.990822698
Atomization free energy at 298.15 K (kcal/mol): -1340.174108845