Molecule SMILES: CC12CC3C1C3(CO)C2
Rotational constants A, B, C (GHz): 3.76096, 1.12273, 1.05168
Dipole moment mu (Debye): 1.7096
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1240.8439
Zero-point vibrational energy (Hartree): 0.182282
Internal energy at 0 K (Hartree): -387.041879
Internal energy at 298.15 K (Hartree): -387.033178
Enthalpy at 298.15 K (Hartree): -387.032234
Free energy at 298.15 K (Hartree): -387.074987
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -2007.9334186321
Atomization energy at 298.15 K (kcal/mol): -2021.1380905191
Atomization enthalpy at 298.15 K (kcal/mol): -2032.992990547
Atomization free energy at 298.15 K (kcal/mol): -1866.0831266551