Molecule SMILES: OC1CC2C3COC3C12
Rotational constants A, B, C (GHz): 2.68124, 1.81005, 1.51617
Dipole moment mu (Debye): 3.1732
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 945.7873
Zero-point vibrational energy (Hartree): 0.161662
Internal energy at 0 K (Hartree): -422.964968
Internal energy at 298.15 K (Hartree): -422.95806
Enthalpy at 298.15 K (Hartree): -422.957116
Free energy at 298.15 K (Hartree): -422.996107
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1823.3378410841
Atomization energy at 298.15 K (kcal/mol): -1835.8899036111
Atomization enthalpy at 298.15 K (kcal/mol): -1846.558811629
Atomization free energy at 298.15 K (kcal/mol): -1693.366921986