Molecule SMILES: CCC12CC(C1)C(=O)C2
Rotational constants A, B, C (GHz): 3.26954, 1.19927, 1.06808
Dipole moment mu (Debye): 3.2401
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1218.6577
Zero-point vibrational energy (Hartree): 0.183281
Internal energy at 0 K (Hartree): -387.110812
Internal energy at 298.15 K (Hartree): -387.10246
Enthalpy at 298.15 K (Hartree): -387.101516
Free energy at 298.15 K (Hartree): -387.143745
Heat capacity at 298.15 K (cal/mol K): 32.926
Atomization energy at 0 K (kcal/mol): -2051.1894965291
Atomization energy at 298.15 K (kcal/mol): -2064.6131690571
Atomization enthalpy at 298.15 K (kcal/mol): -2076.468069085
Atomization free energy at 298.15 K (kcal/mol): -1909.2293904771