Molecule SMILES: CC12CC3CC1COC23
Rotational constants A, B, C (GHz): 2.3007, 2.14597, 1.65592
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 944.5769
Zero-point vibrational energy (Hartree): 0.185822
Internal energy at 0 K (Hartree): -387.091671
Internal energy at 298.15 K (Hartree): -387.08457
Enthalpy at 298.15 K (Hartree): -387.083625
Free energy at 298.15 K (Hartree): -387.122622
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -2039.1783467601
Atomization energy at 298.15 K (kcal/mol): -2053.3870330471
Atomization enthalpy at 298.15 K (kcal/mol): -2065.241305566
Atomization free energy at 298.15 K (kcal/mol): -1895.9745178701