Molecule SMILES: CC12CC3OC3C1(C)O2
Rotational constants A, B, C (GHz): 2.43489, 1.82947, 1.35524
Dipole moment mu (Debye): 0.5931
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1016.8525
Zero-point vibrational energy (Hartree): 0.15805
Internal energy at 0 K (Hartree): -423.014365
Internal energy at 298.15 K (Hartree): -423.006077
Enthalpy at 298.15 K (Hartree): -423.005133
Free energy at 298.15 K (Hartree): -423.046659
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1854.3349031571
Atomization energy at 298.15 K (kcal/mol): -1866.021003264
Atomization enthalpy at 298.15 K (kcal/mol): -1876.689911282
Atomization free energy at 298.15 K (kcal/mol): -1725.088756954