Molecule SMILES: CC12OC1C(C=C2)C#C
Rotational constants A, B, C (GHz): 3.33061, 1.19579, 1.12928
Dipole moment mu (Debye): 1.4789
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1151.8337
Zero-point vibrational energy (Hartree): 0.134275
Internal energy at 0 K (Hartree): -384.646987
Internal energy at 298.15 K (Hartree): -384.638736
Enthalpy at 298.15 K (Hartree): -384.637792
Free energy at 298.15 K (Hartree): -384.679629
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1760.8203744321
Atomization energy at 298.15 K (kcal/mol): -1770.753214393
Atomization enthalpy at 298.15 K (kcal/mol): -1780.236130401
Atomization free energy at 298.15 K (kcal/mol): -1645.419586805