Molecule SMILES: CCOC12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 4.91605, 0.84018, 0.82478
Dipole moment mu (Debye): 1.0509
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1547.0241
Zero-point vibrational energy (Hartree): 0.204651
Internal energy at 0 K (Hartree): -388.251295
Internal energy at 298.15 K (Hartree): -388.241741
Enthalpy at 298.15 K (Hartree): -388.240796
Free energy at 298.15 K (Hartree): -388.285966
Heat capacity at 298.15 K (cal/mol K): 36.355
Atomization energy at 0 K (kcal/mol): -2139.0012234621
Atomization energy at 298.15 K (kcal/mol): -2153.44773566
Atomization enthalpy at 298.15 K (kcal/mol): -2166.488000189
Atomization free energy at 298.15 K (kcal/mol): -1984.76076628