Molecule SMILES: CC12COCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.60159, 1.60454, 1.17355
Dipole moment mu (Debye): 2.3816
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1068.1068
Zero-point vibrational energy (Hartree): 0.133948
Internal energy at 0 K (Hartree): -421.780935
Internal energy at 298.15 K (Hartree): -421.772453
Enthalpy at 298.15 K (Hartree): -421.771509
Free energy at 298.15 K (Hartree): -421.81369
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1708.1980972011
Atomization energy at 298.15 K (kcal/mol): -1717.985355074
Atomization enthalpy at 298.15 K (kcal/mol): -1727.468271082
Atomization free energy at 298.15 K (kcal/mol): -1592.612194419