Molecule SMILES: CC12CC3C(CC13)OC2
Rotational constants A, B, C (GHz): 2.69192, 1.79242, 1.64728
Dipole moment mu (Debye): 1.4054
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 960.9438
Zero-point vibrational energy (Hartree): 0.185036
Internal energy at 0 K (Hartree): -387.067763
Internal energy at 298.15 K (Hartree): -387.060607
Enthalpy at 298.15 K (Hartree): -387.059663
Free energy at 298.15 K (Hartree): -387.098637
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -2024.1758615881
Atomization energy at 298.15 K (kcal/mol): -2038.3500348801
Atomization enthalpy at 298.15 K (kcal/mol): -2050.204934908
Atomization free energy at 298.15 K (kcal/mol): -1880.9237145051