Molecule SMILES: CC12CC3CCC1C2O3
Rotational constants A, B, C (GHz): 2.78374, 1.68696, 1.52666
Dipole moment mu (Debye): 1.41
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1001.0401
Zero-point vibrational energy (Hartree): 0.185753
Internal energy at 0 K (Hartree): -387.105948
Internal energy at 298.15 K (Hartree): -387.098484
Enthalpy at 298.15 K (Hartree): -387.09754
Free energy at 298.15 K (Hartree): -387.137436
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -2048.1372927531
Atomization energy at 298.15 K (kcal/mol): -2062.1181932731
Atomization enthalpy at 298.15 K (kcal/mol): -2073.973093301
Atomization free energy at 298.15 K (kcal/mol): -1905.2704361961