Molecule SMILES: CC1(C=O)C2CCCC12
Rotational constants A, B, C (GHz): 3.44813, 1.11438, 1.09819
Dipole moment mu (Debye): 3.3915
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1219.9215
Zero-point vibrational energy (Hartree): 0.18303
Internal energy at 0 K (Hartree): -387.111269
Internal energy at 298.15 K (Hartree): -387.102284
Enthalpy at 298.15 K (Hartree): -387.10134
Free energy at 298.15 K (Hartree): -387.145626
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -2051.476268142
Atomization energy at 298.15 K (kcal/mol): -2064.502727473
Atomization enthalpy at 298.15 K (kcal/mol): -2076.357627501
Atomization free energy at 298.15 K (kcal/mol): -1910.409734906