Molecule SMILES: C(C1CC1)C1CCOC1
Rotational constants A, B, C (GHz): 4.27222, 0.83089, 0.73533
Dipole moment mu (Debye): 1.7297
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1596.0617
Zero-point vibrational energy (Hartree): 0.20708
Internal energy at 0 K (Hartree): -388.283469
Internal energy at 298.15 K (Hartree): -388.274238
Enthalpy at 298.15 K (Hartree): -388.273293
Free energy at 298.15 K (Hartree): -388.318882
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -2159.1906980281
Atomization energy at 298.15 K (kcal/mol): -2173.8398956331
Atomization enthalpy at 298.15 K (kcal/mol): -2186.880160162
Atomization free energy at 298.15 K (kcal/mol): -2005.415852524