Molecule SMILES: C1OC1C12CC3C1CC23
Rotational constants A, B, C (GHz): 3.32893, 1.49764, 1.25729
Dipole moment mu (Debye): 1.6146
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 1043.0069
Zero-point vibrational energy (Hartree): 0.160167
Internal energy at 0 K (Hartree): -385.787815
Internal energy at 298.15 K (Hartree): -385.780603
Enthalpy at 298.15 K (Hartree): -385.779659
Free energy at 298.15 K (Hartree): -385.819736
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1848.8485919701
Atomization energy at 298.15 K (kcal/mol): -1861.21051927
Atomization enthalpy at 298.15 K (kcal/mol): -1871.879427288
Atomization free energy at 298.15 K (kcal/mol): -1719.624408582