Molecule SMILES: CC1CC23CC2(C1)OC3
Rotational constants A, B, C (GHz): 3.32222, 1.32706, 1.27466
Dipole moment mu (Debye): 1.7781
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1113.0827
Zero-point vibrational energy (Hartree): 0.183577
Internal energy at 0 K (Hartree): -387.04886
Internal energy at 298.15 K (Hartree): -387.040946
Enthalpy at 298.15 K (Hartree): -387.040002
Free energy at 298.15 K (Hartree): -387.08095
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -2012.3140589611
Atomization energy at 298.15 K (kcal/mol): -2026.0125804311
Atomization enthalpy at 298.15 K (kcal/mol): -2037.867480459
Atomization free energy at 298.15 K (kcal/mol): -1869.824962822