Molecule SMILES: CC12CCC1C(=O)CO2
Rotational constants A, B, C (GHz): 2.61572, 1.59974, 1.27057
Dipole moment mu (Debye): 2.2066
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1055.5809
Zero-point vibrational energy (Hartree): 0.158755
Internal energy at 0 K (Hartree): -423.044534
Internal energy at 298.15 K (Hartree): -423.036324
Enthalpy at 298.15 K (Hartree): -423.03538
Free energy at 298.15 K (Hartree): -423.077416
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1873.2662221781
Atomization energy at 298.15 K (kcal/mol): -1885.0012679871
Atomization enthalpy at 298.15 K (kcal/mol): -1895.670176005
Atomization free energy at 298.15 K (kcal/mol): -1744.3890512671