Molecule SMILES: CC#CC1(O)C2CC1O2
Rotational constants A, B, C (GHz): 3.64714, 1.04142, 0.893
Dipole moment mu (Debye): 3.9428
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1324.8045
Zero-point vibrational energy (Hartree): 0.133029
Internal energy at 0 K (Hartree): -421.720002
Internal energy at 298.15 K (Hartree): -421.710886
Enthalpy at 298.15 K (Hartree): -421.709942
Free energy at 298.15 K (Hartree): -421.755437
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1669.9620913041
Atomization energy at 298.15 K (kcal/mol): -1679.3515084711
Atomization enthalpy at 298.15 K (kcal/mol): -1688.8344244791
Atomization free energy at 298.15 K (kcal/mol): -1556.057912642