Molecule SMILES: CC12CC3C1C1(CO1)C23
Rotational constants A, B, C (GHz): 3.22172, 1.57003, 1.23925
Dipole moment mu (Debye): 1.5857
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1049.2637
Zero-point vibrational energy (Hartree): 0.158854
Internal energy at 0 K (Hartree): -385.795133
Internal energy at 298.15 K (Hartree): -385.787602
Enthalpy at 298.15 K (Hartree): -385.786658
Free energy at 298.15 K (Hartree): -385.826737
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1853.4407028321
Atomization energy at 298.15 K (kcal/mol): -1865.6024547611
Atomization enthalpy at 298.15 K (kcal/mol): -1876.271362779
Atomization free energy at 298.15 K (kcal/mol): -1724.0175990911