Molecule SMILES: CC12CC3C1C3(CO)O2
Rotational constants A, B, C (GHz): 3.53222, 1.24154, 1.14009
Dipole moment mu (Debye): 2.2158
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1149.3551
Zero-point vibrational energy (Hartree): 0.158011
Internal energy at 0 K (Hartree): -422.963734
Internal energy at 298.15 K (Hartree): -422.955282
Enthalpy at 298.15 K (Hartree): -422.954338
Free energy at 298.15 K (Hartree): -422.996754
Heat capacity at 298.15 K (cal/mol K): 32.71
Atomization energy at 0 K (kcal/mol): -1822.5634949781
Atomization energy at 298.15 K (kcal/mol): -1834.1466836091
Atomization enthalpy at 298.15 K (kcal/mol): -1844.815591627
Atomization free energy at 298.15 K (kcal/mol): -1693.7729203091