Molecule SMILES: C1C2CC3OC3CC12
Rotational constants A, B, C (GHz): 3.96942, 1.98701, 1.55076
Dipole moment mu (Debye): 1.9432
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 847.8849
Zero-point vibrational energy (Hartree): 0.156329
Internal energy at 0 K (Hartree): -347.780506
Internal energy at 298.15 K (Hartree): -347.774028
Enthalpy at 298.15 K (Hartree): -347.773084
Free energy at 298.15 K (Hartree): -347.811059
Heat capacity at 298.15 K (cal/mol K): 26.393
Atomization energy at 0 K (kcal/mol): -1748.110179637
Atomization energy at 298.15 K (kcal/mol): -1760.04351829
Atomization enthalpy at 298.15 K (kcal/mol): -1770.120057812
Atomization free energy at 298.15 K (kcal/mol): -1627.154682342