Molecule SMILES: CC12CC(O)C1(O2)C#C
Rotational constants A, B, C (GHz): 2.00735, 1.77157, 1.1198
Dipole moment mu (Debye): 2.2495
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1116.311
Zero-point vibrational energy (Hartree): 0.132917
Internal energy at 0 K (Hartree): -421.761205
Internal energy at 298.15 K (Hartree): -421.752325
Enthalpy at 298.15 K (Hartree): -421.751381
Free energy at 298.15 K (Hartree): -421.794445
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -1695.8173446311
Atomization energy at 298.15 K (kcal/mol): -1705.354853922
Atomization enthalpy at 298.15 K (kcal/mol): -1714.83776993
Atomization free energy at 298.15 K (kcal/mol): -1580.535783714