Molecule SMILES: CC12CC3C1C3(O2)C#C
Rotational constants A, B, C (GHz): 4.01692, 1.29028, 1.14022
Dipole moment mu (Debye): 1.953
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1101.5933
Zero-point vibrational energy (Hartree): 0.133891
Internal energy at 0 K (Hartree): -384.59721
Internal energy at 298.15 K (Hartree): -384.589298
Enthalpy at 298.15 K (Hartree): -384.588354
Free energy at 298.15 K (Hartree): -384.629174
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1729.5848589391
Atomization energy at 298.15 K (kcal/mol): -1739.7304244511
Atomization enthalpy at 298.15 K (kcal/mol): -1749.213340459
Atomization free energy at 298.15 K (kcal/mol): -1613.7586202101