Molecule SMILES: CC12CC1C1(COC1)O2
Rotational constants A, B, C (GHz): 3.94305, 1.20079, 1.0912
Dipole moment mu (Debye): 2.6293
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1165.4951
Zero-point vibrational energy (Hartree): 0.15803
Internal energy at 0 K (Hartree): -422.966942
Internal energy at 298.15 K (Hartree): -422.95868
Enthalpy at 298.15 K (Hartree): -422.957736
Free energy at 298.15 K (Hartree): -422.999856
Heat capacity at 298.15 K (cal/mol K): 31.619
Atomization energy at 0 K (kcal/mol): -1824.5765438501
Atomization energy at 298.15 K (kcal/mol): -1836.2789591911
Atomization enthalpy at 298.15 K (kcal/mol): -1846.9478672091
Atomization free energy at 298.15 K (kcal/mol): -1695.7194532271