Molecule SMILES: CCC1(C=O)C2CCC12
Rotational constants A, B, C (GHz): 2.58775, 1.3725, 1.0814
Dipole moment mu (Debye): 3.1986
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1199.7717
Zero-point vibrational energy (Hartree): 0.182037
Internal energy at 0 K (Hartree): -387.078334
Internal energy at 298.15 K (Hartree): -387.069393
Enthalpy at 298.15 K (Hartree): -387.068449
Free energy at 298.15 K (Hartree): -387.111815
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -2030.809259227
Atomization energy at 298.15 K (kcal/mol): -2043.863328954
Atomization enthalpy at 298.15 K (kcal/mol): -2055.718228982
Atomization free energy at 298.15 K (kcal/mol): -1889.193028107