Molecule SMILES: CC1(O)C2CCCC12C
Rotational constants A, B, C (GHz): 2.20997, 1.58804, 1.27248
Dipole moment mu (Debye): 1.3509
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1147.6345
Zero-point vibrational energy (Hartree): 0.205435
Internal energy at 0 K (Hartree): -388.297924
Internal energy at 298.15 K (Hartree): -388.288331
Enthalpy at 298.15 K (Hartree): -388.287387
Free energy at 298.15 K (Hartree): -388.331381
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -2168.2613406231
Atomization energy at 298.15 K (kcal/mol): -2182.6833799701
Atomization enthalpy at 298.15 K (kcal/mol): -2195.724272008
Atomization free energy at 298.15 K (kcal/mol): -2013.259087515