Molecule SMILES: CC12CC(O)(C1)COC2
Rotational constants A, B, C (GHz): 2.50408, 1.66728, 1.22109
Dipole moment mu (Debye): 1.5877
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1088.0817
Zero-point vibrational energy (Hartree): 0.182753
Internal energy at 0 K (Hartree): -424.220573
Internal energy at 298.15 K (Hartree): -424.212099
Enthalpy at 298.15 K (Hartree): -424.211155
Free energy at 298.15 K (Hartree): -424.252811
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1983.3896591151
Atomization energy at 298.15 K (kcal/mol): -1996.7361480361
Atomization enthalpy at 298.15 K (kcal/mol): -2008.5910480641
Atomization free energy at 298.15 K (kcal/mol): -1840.737410636