Molecule SMILES: CC1C2CC11OC(=O)C21
Rotational constants A, B, C (GHz): 3.33584, 1.38949, 1.25403
Dipole moment mu (Debye): 4.2619
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1045.8207
Zero-point vibrational energy (Hartree): 0.135531
Internal energy at 0 K (Hartree): -421.723976
Internal energy at 298.15 K (Hartree): -421.71664
Enthalpy at 298.15 K (Hartree): -421.715696
Free energy at 298.15 K (Hartree): -421.755593
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1672.4558120701
Atomization energy at 298.15 K (kcal/mol): -1682.962195257
Atomization enthalpy at 298.15 K (kcal/mol): -1692.445111265
Atomization free energy at 298.15 K (kcal/mol): -1556.155804046