Molecule SMILES: CC12CC3C(OC1=O)C23
Rotational constants A, B, C (GHz): 2.54658, 2.08359, 1.46449
Dipole moment mu (Debye): 4.2412
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 919.4818
Zero-point vibrational energy (Hartree): 0.137118
Internal energy at 0 K (Hartree): -421.840948
Internal energy at 298.15 K (Hartree): -421.833872
Enthalpy at 298.15 K (Hartree): -421.832928
Free energy at 298.15 K (Hartree): -421.872135
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1745.8567948181
Atomization energy at 298.15 K (kcal/mol): -1756.526330345
Atomization enthalpy at 298.15 K (kcal/mol): -1766.009246353
Atomization free energy at 298.15 K (kcal/mol): -1629.2869579241