Molecule SMILES: C1CC12COC23CC3
Rotational constants A, B, C (GHz): 3.20269, 2.02723, 1.56787
Dipole moment mu (Debye): 1.6515
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 881.9769
Zero-point vibrational energy (Hartree): 0.153231
Internal energy at 0 K (Hartree): -347.7498
Internal energy at 298.15 K (Hartree): -347.742418
Enthalpy at 298.15 K (Hartree): -347.741474
Free energy at 298.15 K (Hartree): -347.781368
Heat capacity at 298.15 K (cal/mol K): 28.836
Atomization energy at 0 K (kcal/mol): -1728.841888283
Atomization energy at 298.15 K (kcal/mol): -1740.2079588
Atomization enthalpy at 298.15 K (kcal/mol): -1750.284498322
Atomization free energy at 298.15 K (kcal/mol): -1608.523312623