Molecule SMILES: CC12CCC1CC(=O)O2
Rotational constants A, B, C (GHz): 2.62041, 1.54305, 1.28671
Dipole moment mu (Debye): 4.3423
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1063.8019
Zero-point vibrational energy (Hartree): 0.159711
Internal energy at 0 K (Hartree): -423.078604
Internal energy at 298.15 K (Hartree): -423.070578
Enthalpy at 298.15 K (Hartree): -423.069633
Free energy at 298.15 K (Hartree): -423.111265
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1894.6454538081
Atomization energy at 298.15 K (kcal/mol): -1906.4959612731
Atomization enthalpy at 298.15 K (kcal/mol): -1917.1642417821
Atomization free energy at 298.15 K (kcal/mol): -1765.6296034081