Molecule SMILES: CC1CC2(O)C3OC3C12
Rotational constants A, B, C (GHz): 2.48832, 1.78927, 1.3337
Dipole moment mu (Debye): 0.9615
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1015.1524
Zero-point vibrational energy (Hartree): 0.158038
Internal energy at 0 K (Hartree): -422.960783
Internal energy at 298.15 K (Hartree): -422.952656
Enthalpy at 298.15 K (Hartree): -422.951712
Free energy at 298.15 K (Hartree): -422.992836
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -1820.7117159191
Atomization energy at 298.15 K (kcal/mol): -1832.498844975
Atomization enthalpy at 298.15 K (kcal/mol): -1843.167752993
Atomization free energy at 298.15 K (kcal/mol): -1691.314340047