Molecule SMILES: CC1CC2C(O)C(=O)C12
Rotational constants A, B, C (GHz): 2.38318, 1.57698, 1.25636
Dipole moment mu (Debye): 1.9579
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1079.7609
Zero-point vibrational energy (Hartree): 0.158254
Internal energy at 0 K (Hartree): -423.015658
Internal energy at 298.15 K (Hartree): -423.006896
Enthalpy at 298.15 K (Hartree): -423.005952
Free energy at 298.15 K (Hartree): -423.049201
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1855.146272294
Atomization energy at 298.15 K (kcal/mol): -1866.534933135
Atomization enthalpy at 298.15 K (kcal/mol): -1877.203841153
Atomization free energy at 298.15 K (kcal/mol): -1726.683884832