Molecule SMILES: CC1CC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.0013, 1.8883, 1.43685
Dipole moment mu (Debye): 2.0409
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 950.7858
Zero-point vibrational energy (Hartree): 0.160295
Internal energy at 0 K (Hartree): -385.785577
Internal energy at 298.15 K (Hartree): -385.778692
Enthalpy at 298.15 K (Hartree): -385.777748
Free energy at 298.15 K (Hartree): -385.816474
Heat capacity at 298.15 K (cal/mol K): 28.87
Atomization energy at 0 K (kcal/mol): -1847.4442268281
Atomization energy at 298.15 K (kcal/mol): -1860.0113495711
Atomization enthalpy at 298.15 K (kcal/mol): -1870.680257589
Atomization free energy at 298.15 K (kcal/mol): -1717.5774742241