Molecule SMILES: CC1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.23655, 1.9621, 1.78745
Dipole moment mu (Debye): 1.7769
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 818.9651
Zero-point vibrational energy (Hartree): 0.15357
Internal energy at 0 K (Hartree): -347.677478
Internal energy at 298.15 K (Hartree): -347.670724
Enthalpy at 298.15 K (Hartree): -347.66978
Free energy at 298.15 K (Hartree): -347.707829
Heat capacity at 298.15 K (cal/mol K): 27.699
Atomization energy at 0 K (kcal/mol): -1683.4591823851
Atomization energy at 298.15 K (kcal/mol): -1695.2193285541
Atomization enthalpy at 298.15 K (kcal/mol): -1705.295868076
Atomization free energy at 298.15 K (kcal/mol): -1562.3769282721