Molecule SMILES: CC1CCCOC(C)C1
Rotational constants A, B, C (GHz): 2.05598, 1.42234, 0.9199
Dipole moment mu (Debye): 1.1368
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1385.0524
Zero-point vibrational energy (Hartree): 0.229898
Internal energy at 0 K (Hartree): -389.511233
Internal energy at 298.15 K (Hartree): -389.501558
Enthalpy at 298.15 K (Hartree): -389.500614
Free energy at 298.15 K (Hartree): -389.545188
Heat capacity at 298.15 K (cal/mol K): 37.698
Atomization energy at 0 K (kcal/mol): -2301.7720379901
Atomization energy at 298.15 K (kcal/mol): -2317.9197270871
Atomization enthalpy at 298.15 K (kcal/mol): -2332.146611135
Atomization free energy at 298.15 K (kcal/mol): -2133.7113225921