Molecule SMILES: CC12CC1C(=O)OC2
Rotational constants A, B, C (GHz): 4.14801, 1.76421, 1.50564
Dipole moment mu (Debye): 4.7072
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 867.3385
Zero-point vibrational energy (Hartree): 0.131473
Internal energy at 0 K (Hartree): -383.780383
Internal energy at 298.15 K (Hartree): -383.773375
Enthalpy at 298.15 K (Hartree): -383.77243
Free energy at 298.15 K (Hartree): -383.811402
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1611.699763181
Atomization energy at 298.15 K (kcal/mol): -1621.522789067
Atomization enthalpy at 298.15 K (kcal/mol): -1630.41270907
Atomization free energy at 298.15 K (kcal/mol): -1504.15162318