Molecule SMILES: C1C2CCC3CC2OC13
Rotational constants A, B, C (GHz): 2.61707, 2.07185, 1.85798
Dipole moment mu (Debye): 1.5469
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 886.5676
Zero-point vibrational energy (Hartree): 0.188972
Internal energy at 0 K (Hartree): -387.107983
Internal energy at 298.15 K (Hartree): -387.10198
Enthalpy at 298.15 K (Hartree): -387.101036
Free energy at 298.15 K (Hartree): -387.137828
Heat capacity at 298.15 K (cal/mol K): 27.428
Atomization energy at 0 K (kcal/mol): -2049.4142735681
Atomization energy at 298.15 K (kcal/mol): -2064.3119647371
Atomization enthalpy at 298.15 K (kcal/mol): -2076.166864765
Atomization free energy at 298.15 K (kcal/mol): -1905.5164197241