Molecule SMILES: CC12CC=C(C#C)C1O2
Rotational constants A, B, C (GHz): 4.08225, 1.12089, 0.98164
Dipole moment mu (Debye): 1.9438
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1223.1126
Zero-point vibrational energy (Hartree): 0.134277
Internal energy at 0 K (Hartree): -384.658414
Internal energy at 298.15 K (Hartree): -384.650128
Enthalpy at 298.15 K (Hartree): -384.649184
Free energy at 298.15 K (Hartree): -384.690936
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1767.9909197751
Atomization energy at 298.15 K (kcal/mol): -1777.9017969211
Atomization enthalpy at 298.15 K (kcal/mol): -1787.384712929
Atomization free energy at 298.15 K (kcal/mol): -1652.5148310681