Molecule SMILES: CC12CC3OC1(C)C23O
Rotational constants A, B, C (GHz): 1.86532, 1.82808, 1.68271
Dipole moment mu (Debye): 1.0366
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1008.9924
Zero-point vibrational energy (Hartree): 0.157382
Internal energy at 0 K (Hartree): -422.964947
Internal energy at 298.15 K (Hartree): -422.956164
Enthalpy at 298.15 K (Hartree): -422.955219
Free energy at 298.15 K (Hartree): -422.997727
Heat capacity at 298.15 K (cal/mol K): 33.82
Atomization energy at 0 K (kcal/mol): -1823.3246633951
Atomization energy at 298.15 K (kcal/mol): -1834.700146547
Atomization enthalpy at 298.15 K (kcal/mol): -1845.368427056
Atomization free energy at 298.15 K (kcal/mol): -1694.383486566