Molecule SMILES: CC1(CCOC1)C1CC1
Rotational constants A, B, C (GHz): 2.75253, 1.2016, 1.15647
Dipole moment mu (Debye): 1.3896
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1235.6414
Zero-point vibrational energy (Hartree): 0.206664
Internal energy at 0 K (Hartree): -388.282897
Internal energy at 298.15 K (Hartree): -388.273758
Enthalpy at 298.15 K (Hartree): -388.272814
Free energy at 298.15 K (Hartree): -388.317428
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -2158.83176288
Atomization energy at 298.15 K (kcal/mol): -2173.538691313
Atomization enthalpy at 298.15 K (kcal/mol): -2186.579583351
Atomization free energy at 298.15 K (kcal/mol): -2004.5034544381