Molecule SMILES: CC12CC3OC(C1O)C23
Rotational constants A, B, C (GHz): 2.39543, 1.96846, 1.5198
Dipole moment mu (Debye): 2.2001
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 953.1588
Zero-point vibrational energy (Hartree): 0.15992
Internal energy at 0 K (Hartree): -422.982314
Internal energy at 298.15 K (Hartree): -422.974823
Enthalpy at 298.15 K (Hartree): -422.973878
Free energy at 298.15 K (Hartree): -423.013769
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1834.222612198
Atomization energy at 298.15 K (kcal/mol): -1846.4088369781
Atomization enthalpy at 298.15 K (kcal/mol): -1857.0771174871
Atomization free energy at 298.15 K (kcal/mol): -1704.4499859441