Molecule SMILES: CCC1C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.4438, 1.38794, 1.12129
Dipole moment mu (Debye): 1.499
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1221.8157
Zero-point vibrational energy (Hartree): 0.206278
Internal energy at 0 K (Hartree): -388.264669
Internal energy at 298.15 K (Hartree): -388.255477
Enthalpy at 298.15 K (Hartree): -388.254532
Free energy at 298.15 K (Hartree): -388.298547
Heat capacity at 298.15 K (cal/mol K): 35.68
Atomization energy at 0 K (kcal/mol): -2147.3935288281
Atomization energy at 298.15 K (kcal/mol): -2162.067199284
Atomization enthalpy at 298.15 K (kcal/mol): -2175.107463813
Atomization free energy at 298.15 K (kcal/mol): -1992.655457009