Molecule SMILES: CC12CC1(C)C(=O)O2
Rotational constants A, B, C (GHz): 2.90856, 2.11818, 1.57895
Dipole moment mu (Debye): 4.4224
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 864.3477
Zero-point vibrational energy (Hartree): 0.128905
Internal energy at 0 K (Hartree): -383.754261
Internal energy at 298.15 K (Hartree): -383.746387
Enthalpy at 298.15 K (Hartree): -383.745443
Free energy at 298.15 K (Hartree): -383.786183
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1595.3079730831
Atomization energy at 298.15 K (kcal/mol): -1604.5875761751
Atomization enthalpy at 298.15 K (kcal/mol): -1613.478123687
Atomization free energy at 298.15 K (kcal/mol): -1488.3264737091