Molecule SMILES: CC12CCOCC1(C)O2
Rotational constants A, B, C (GHz): 2.32398, 1.74451, 1.19677
Dipole moment mu (Debye): 1.3852
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1112.7579
Zero-point vibrational energy (Hartree): 0.181963
Internal energy at 0 K (Hartree): -424.228856
Internal energy at 298.15 K (Hartree): -424.219934
Enthalpy at 298.15 K (Hartree): -424.21899
Free energy at 298.15 K (Hartree): -424.261863
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1988.5873161621
Atomization energy at 298.15 K (kcal/mol): -2001.6526810511
Atomization enthalpy at 298.15 K (kcal/mol): -2013.5075810791
Atomization free energy at 298.15 K (kcal/mol): -1846.417622104