Molecule SMILES: CC12CC(C)(COC1)O2
Rotational constants A, B, C (GHz): 2.46166, 1.77916, 1.26479
Dipole moment mu (Debye): 1.3226
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1076.7188
Zero-point vibrational energy (Hartree): 0.182174
Internal energy at 0 K (Hartree): -424.226567
Internal energy at 298.15 K (Hartree): -424.218041
Enthalpy at 298.15 K (Hartree): -424.217097
Free energy at 298.15 K (Hartree): -424.258881
Heat capacity at 298.15 K (cal/mol K): 33.993
Atomization energy at 0 K (kcal/mol): -1987.1509480611
Atomization energy at 298.15 K (kcal/mol): -2000.4648065141
Atomization enthalpy at 298.15 K (kcal/mol): -2012.3197065421
Atomization free energy at 298.15 K (kcal/mol): -1844.546390266