Molecule SMILES: CCC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.58692, 1.47635, 1.28561
Dipole moment mu (Debye): 4.4198
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 971.606
Zero-point vibrational energy (Hartree): 0.129858
Internal energy at 0 K (Hartree): -383.747628
Internal energy at 298.15 K (Hartree): -383.740146
Enthalpy at 298.15 K (Hartree): -383.739202
Free energy at 298.15 K (Hartree): -383.77957
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1591.1457058861
Atomization energy at 298.15 K (kcal/mol): -1600.6712925061
Atomization enthalpy at 298.15 K (kcal/mol): -1609.561840018
Atomization free energy at 298.15 K (kcal/mol): -1484.1767566921