Molecule SMILES: CC1CCOC(C)C1C
Rotational constants A, B, C (GHz): 2.24074, 1.43751, 1.05302
Dipole moment mu (Debye): 1.1605
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1288.9104
Zero-point vibrational energy (Hartree): 0.229469
Internal energy at 0 K (Hartree): -389.516773
Internal energy at 298.15 K (Hartree): -389.506991
Enthalpy at 298.15 K (Hartree): -389.506047
Free energy at 298.15 K (Hartree): -389.550524
Heat capacity at 298.15 K (cal/mol K): 38.312
Atomization energy at 0 K (kcal/mol): -2305.2484378501
Atomization energy at 298.15 K (kcal/mol): -2321.3289834841
Atomization enthalpy at 298.15 K (kcal/mol): -2335.555867532
Atomization free energy at 298.15 K (kcal/mol): -2137.059710616