Molecule SMILES: CC(C)(C)C1CCOC1
Rotational constants A, B, C (GHz): 2.75374, 1.12194, 1.0036
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1353.0656
Zero-point vibrational energy (Hartree): 0.228919
Internal energy at 0 K (Hartree): -389.504683
Internal energy at 298.15 K (Hartree): -389.494587
Enthalpy at 298.15 K (Hartree): -389.493643
Free energy at 298.15 K (Hartree): -389.53975
Heat capacity at 298.15 K (cal/mol K): 38.702
Atomization energy at 0 K (kcal/mol): -2297.6618540401
Atomization energy at 298.15 K (kcal/mol): -2313.5453618481
Atomization enthalpy at 298.15 K (kcal/mol): -2327.772245896
Atomization free energy at 298.15 K (kcal/mol): -2130.2989286501