Molecule SMILES: CC1C2C3CC2(C=O)C13
Rotational constants A, B, C (GHz): 3.57358, 1.24637, 1.05032
Dipole moment mu (Debye): 3.1009
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1178.3925
Zero-point vibrational energy (Hartree): 0.158651
Internal energy at 0 K (Hartree): -385.827013
Internal energy at 298.15 K (Hartree): -385.818992
Enthalpy at 298.15 K (Hartree): -385.818048
Free energy at 298.15 K (Hartree): -385.859582
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1873.4456897521
Atomization energy at 298.15 K (kcal/mol): -1885.2999622711
Atomization enthalpy at 298.15 K (kcal/mol): -1895.968870289
Atomization free energy at 298.15 K (kcal/mol): -1744.6281321961