Molecule SMILES: CC12C3CC4OC1C4C23
Rotational constants A, B, C (GHz): 2.97709, 1.86627, 1.63844
Dipole moment mu (Debye): 1.7897
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 916.2517
Zero-point vibrational energy (Hartree): 0.161541
Internal energy at 0 K (Hartree): -385.853935
Internal energy at 298.15 K (Hartree): -385.847245
Enthalpy at 298.15 K (Hartree): -385.846301
Free energy at 298.15 K (Hartree): -385.884564
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1890.33948705
Atomization energy at 298.15 K (kcal/mol): -1903.0289740481
Atomization enthalpy at 298.15 K (kcal/mol): -1913.697882066
Atomization free energy at 298.15 K (kcal/mol): -1760.3045620341