Molecule SMILES: CC12CC1OC(CO)C2
Rotational constants A, B, C (GHz): 3.76908, 1.07049, 0.9826
Dipole moment mu (Debye): 2.7468
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1287.8661
Zero-point vibrational energy (Hartree): 0.182612
Internal energy at 0 K (Hartree): -424.216576
Internal energy at 298.15 K (Hartree): -424.207651
Enthalpy at 298.15 K (Hartree): -424.206707
Free energy at 298.15 K (Hartree): -424.250338
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1980.881505642
Atomization energy at 298.15 K (kcal/mol): -1993.944988004
Atomization enthalpy at 298.15 K (kcal/mol): -2005.799888032
Atomization free energy at 298.15 K (kcal/mol): -1839.185580879