Molecule SMILES: CCC12CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.80475, 1.22455, 1.01444
Dipole moment mu (Debye): 3.4264
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1237.4262
Zero-point vibrational energy (Hartree): 0.157194
Internal energy at 0 K (Hartree): -423.020338
Internal energy at 298.15 K (Hartree): -423.011053
Enthalpy at 298.15 K (Hartree): -423.010109
Free energy at 298.15 K (Hartree): -423.054436
Heat capacity at 298.15 K (cal/mol K): 34.55
Atomization energy at 0 K (kcal/mol): -1858.0830144141
Atomization energy at 298.15 K (kcal/mol): -1869.1434880481
Atomization enthalpy at 298.15 K (kcal/mol): -1879.812396066
Atomization free energy at 298.15 K (kcal/mol): -1729.9688944471