Molecule SMILES: CCOC1(CC1)C
Rotational constants A, B, C (GHz): 4.85814, 1.65567, 1.46262
Dipole moment mu (Debye): 1.0092
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 930.0795
Zero-point vibrational energy (Hartree): 0.169674
Internal energy at 0 K (Hartree): -310.904974
Internal energy at 298.15 K (Hartree): -310.896623
Enthalpy at 298.15 K (Hartree): -310.895679
Free energy at 298.15 K (Hartree): -310.937475
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1729.720400883
Atomization energy at 298.15 K (kcal/mol): -1741.366340414
Atomization enthalpy at 298.15 K (kcal/mol): -1752.03650345
Atomization free energy at 298.15 K (kcal/mol): -1605.743447753