Molecule SMILES: CCC1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.4844, 1.28723, 1.1277
Dipole moment mu (Debye): 2.7665
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1214.2727
Zero-point vibrational energy (Hartree): 0.182931
Internal energy at 0 K (Hartree): -387.117951
Internal energy at 298.15 K (Hartree): -387.109254
Enthalpy at 298.15 K (Hartree): -387.10831
Free energy at 298.15 K (Hartree): -387.151661
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -2055.6692832801
Atomization energy at 298.15 K (kcal/mol): -2068.8764652031
Atomization enthalpy at 298.15 K (kcal/mol): -2080.731365231
Atomization free energy at 298.15 K (kcal/mol): -1914.1967517211