Molecule SMILES: CC12CC(OCO1)C2O
Rotational constants A, B, C (GHz): 2.27246, 1.83034, 1.59269
Dipole moment mu (Debye): 2.1598
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 964.901
Zero-point vibrational energy (Hartree): 0.159596
Internal energy at 0 K (Hartree): -460.144582
Internal energy at 298.15 K (Hartree): -460.136462
Enthalpy at 298.15 K (Hartree): -460.135518
Free energy at 298.15 K (Hartree): -460.176733
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1799.3713898471
Atomization energy at 298.15 K (kcal/mol): -1811.162283957
Atomization enthalpy at 298.15 K (kcal/mol): -1821.831191975
Atomization free energy at 298.15 K (kcal/mol): -1669.779486185