Molecule SMILES: CCOC1CCC(C)C1
Rotational constants A, B, C (GHz): 3.42299, 0.81033, 0.76256
Dipole moment mu (Debye): 0.9281
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1683.6253
Zero-point vibrational energy (Hartree): 0.22889
Internal energy at 0 K (Hartree): -389.511851
Internal energy at 298.15 K (Hartree): -389.501634
Enthalpy at 298.15 K (Hartree): -389.50069
Free energy at 298.15 K (Hartree): -389.548243
Heat capacity at 298.15 K (cal/mol K): 38.005
Atomization energy at 0 K (kcal/mol): -2302.159838552
Atomization energy at 298.15 K (kcal/mol): -2317.9674177711
Atomization enthalpy at 298.15 K (kcal/mol): -2332.194301819
Atomization free energy at 298.15 K (kcal/mol): -2135.628362587