Molecule SMILES: CC12CC3CC(C13)C2=O
Rotational constants A, B, C (GHz): 2.49877, 1.94166, 1.39301
Dipole moment mu (Debye): 3.0028
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 985.9386
Zero-point vibrational energy (Hartree): 0.159924
Internal energy at 0 K (Hartree): -385.876451
Internal energy at 298.15 K (Hartree): -385.868806
Enthalpy at 298.15 K (Hartree): -385.867862
Free energy at 298.15 K (Hartree): -385.908272
Heat capacity at 298.15 K (cal/mol K): 30.369
Atomization energy at 0 K (kcal/mol): -1904.468479694
Atomization energy at 298.15 K (kcal/mol): -1916.5586955971
Atomization enthalpy at 298.15 K (kcal/mol): -1927.227603615
Atomization free energy at 298.15 K (kcal/mol): -1775.1815454061