Molecule SMILES: CCOC1(C)C(C)C1C
Rotational constants A, B, C (GHz): 1.98445, 1.1818, 1.05676
Dipole moment mu (Debye): 0.9525
Isotropic polarizability alpha (Bohr^3): 90
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1403.7533
Zero-point vibrational energy (Hartree): 0.225787
Internal energy at 0 K (Hartree): -389.484613
Internal energy at 298.15 K (Hartree): -389.47321
Enthalpy at 298.15 K (Hartree): -389.472265
Free energy at 298.15 K (Hartree): -389.520813
Heat capacity at 298.15 K (cal/mol K): 41.728
Atomization energy at 0 K (kcal/mol): -2285.0677484101
Atomization energy at 298.15 K (kcal/mol): -2300.131101955
Atomization enthalpy at 298.15 K (kcal/mol): -2314.357358494
Atomization free energy at 298.15 K (kcal/mol): -2118.415790717