Molecule SMILES: CC1C(O)C2CCCC12
Rotational constants A, B, C (GHz): 2.15123, 1.70753, 1.34977
Dipole moment mu (Debye): 1.5624
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1099.899
Zero-point vibrational energy (Hartree): 0.207767
Internal energy at 0 K (Hartree): -388.29739
Internal energy at 298.15 K (Hartree): -388.288671
Enthalpy at 298.15 K (Hartree): -388.287727
Free energy at 298.15 K (Hartree): -388.330315
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -2167.9262508171
Atomization energy at 298.15 K (kcal/mol): -2182.8967330301
Atomization enthalpy at 298.15 K (kcal/mol): -2195.937625068
Atomization free energy at 298.15 K (kcal/mol): -2012.590162921