Molecule SMILES: CC12CC1(O)C(O2)C#C
Rotational constants A, B, C (GHz): 2.89578, 1.32209, 1.1013
Dipole moment mu (Debye): 2.0849
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1142.2361
Zero-point vibrational energy (Hartree): 0.132501
Internal energy at 0 K (Hartree): -421.745769
Internal energy at 298.15 K (Hartree): -421.736756
Enthalpy at 298.15 K (Hartree): -421.735812
Free energy at 298.15 K (Hartree): -421.779071
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1686.1311157071
Atomization energy at 298.15 K (kcal/mol): -1695.585166301
Atomization enthalpy at 298.15 K (kcal/mol): -1705.0680823091
Atomization free energy at 298.15 K (kcal/mol): -1570.888460348