Molecule SMILES: CC1(C)C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.18134, 1.72766, 1.3877
Dipole moment mu (Debye): 2.6951
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1066.8537
Zero-point vibrational energy (Hartree): 0.182089
Internal energy at 0 K (Hartree): -387.121809
Internal energy at 298.15 K (Hartree): -387.113004
Enthalpy at 298.15 K (Hartree): -387.11206
Free energy at 298.15 K (Hartree): -387.154744
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -2058.090213002
Atomization energy at 298.15 K (kcal/mol): -2071.2296239531
Atomization enthalpy at 298.15 K (kcal/mol): -2083.084523981
Atomization free energy at 298.15 K (kcal/mol): -1916.1313619681