Molecule SMILES: CC12CC3OC(C1)C23O
Rotational constants A, B, C (GHz): 2.38188, 1.81647, 1.60475
Dipole moment mu (Debye): 0.906
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 959.9825
Zero-point vibrational energy (Hartree): 0.158917
Internal energy at 0 K (Hartree): -422.980619
Internal energy at 298.15 K (Hartree): -422.972752
Enthalpy at 298.15 K (Hartree): -422.971808
Free energy at 298.15 K (Hartree): -423.012312
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1833.1589844431
Atomization energy at 298.15 K (kcal/mol): -1845.109265839
Atomization enthalpy at 298.15 K (kcal/mol): -1855.7781738571
Atomization free energy at 298.15 K (kcal/mol): -1703.535705331