Molecule SMILES: CC1CC2C3OC1C23
Rotational constants A, B, C (GHz): 3.93875, 2.16659, 1.82638
Dipole moment mu (Debye): 1.6629
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 793.4396
Zero-point vibrational energy (Hartree): 0.155736
Internal energy at 0 K (Hartree): -347.774528
Internal energy at 298.15 K (Hartree): -347.768089
Enthalpy at 298.15 K (Hartree): -347.767145
Free energy at 298.15 K (Hartree): -347.804745
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1744.358930835
Atomization energy at 298.15 K (kcal/mol): -1756.316742339
Atomization enthalpy at 298.15 K (kcal/mol): -1766.393281861
Atomization free energy at 298.15 K (kcal/mol): -1623.1925905161