Molecule SMILES: CCOC(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.62412, 1.02382, 0.8442
Dipole moment mu (Debye): 1.0921
Isotropic polarizability alpha (Bohr^3): 89.99
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1530.1319
Zero-point vibrational energy (Hartree): 0.226423
Internal energy at 0 K (Hartree): -389.483203
Internal energy at 298.15 K (Hartree): -389.47219
Enthalpy at 298.15 K (Hartree): -389.471246
Free energy at 298.15 K (Hartree): -389.519512
Heat capacity at 298.15 K (cal/mol K): 40.805
Atomization energy at 0 K (kcal/mol): -2284.1829607201
Atomization energy at 298.15 K (kcal/mol): -2299.491042775
Atomization enthalpy at 298.15 K (kcal/mol): -2313.717926823
Atomization free energy at 298.15 K (kcal/mol): -2117.599401508