Molecule SMILES: C1C2OC3CC3C12
Rotational constants A, B, C (GHz): 4.95692, 3.1648, 2.57216
Dipole moment mu (Debye): 1.4066
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 581.0011
Zero-point vibrational energy (Hartree): 0.126954
Internal energy at 0 K (Hartree): -308.478846
Internal energy at 298.15 K (Hartree): -308.473549
Enthalpy at 298.15 K (Hartree): -308.472605
Free energy at 298.15 K (Hartree): -308.507511
Heat capacity at 298.15 K (cal/mol K): 21.918
Atomization energy at 0 K (kcal/mol): -1463.006485559
Atomization energy at 298.15 K (kcal/mol): -1473.0146266
Atomization enthalpy at 298.15 K (kcal/mol): -1481.312805616
Atomization free energy at 298.15 K (kcal/mol): -1363.364331449