Molecule SMILES: CC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.57404, 2.26408, 2.05167
Dipole moment mu (Debye): 1.6405
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 765.525
Zero-point vibrational energy (Hartree): 0.155631
Internal energy at 0 K (Hartree): -347.768069
Internal energy at 298.15 K (Hartree): -347.761798
Enthalpy at 298.15 K (Hartree): -347.760854
Free energy at 298.15 K (Hartree): -347.797971
Heat capacity at 298.15 K (cal/mol K): 26.249
Atomization energy at 0 K (kcal/mol): -1740.3058502041
Atomization energy at 298.15 K (kcal/mol): -1752.3690832201
Atomization enthalpy at 298.15 K (kcal/mol): -1762.445622742
Atomization free energy at 298.15 K (kcal/mol): -1618.9418445501