Molecule SMILES: CCC1C2CC(=O)OC12
Rotational constants A, B, C (GHz): 2.68535, 1.31044, 1.13691
Dipole moment mu (Debye): 4.0775
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1167.8937
Zero-point vibrational energy (Hartree): 0.159846
Internal energy at 0 K (Hartree): -423.062713
Internal energy at 298.15 K (Hartree): -423.054409
Enthalpy at 298.15 K (Hartree): -423.053465
Free energy at 298.15 K (Hartree): -423.09636
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1884.673708289
Atomization energy at 298.15 K (kcal/mol): -1896.3497682521
Atomization enthalpy at 298.15 K (kcal/mol): -1907.0186762701
Atomization free energy at 298.15 K (kcal/mol): -1756.2765817631