Molecule SMILES: CC12CC(C3CO3)C1O2
Rotational constants A, B, C (GHz): 4.99095, 0.93885, 0.87545
Dipole moment mu (Debye): 2.2887
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1361.4055
Zero-point vibrational energy (Hartree): 0.157836
Internal energy at 0 K (Hartree): -422.968782
Internal energy at 298.15 K (Hartree): -422.96027
Enthalpy at 298.15 K (Hartree): -422.959326
Free energy at 298.15 K (Hartree): -423.002274
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1825.73116041
Atomization energy at 298.15 K (kcal/mol): -1837.2766985011
Atomization enthalpy at 298.15 K (kcal/mol): -1847.945606519
Atomization free energy at 298.15 K (kcal/mol): -1697.2367699891