Molecule SMILES: CCC1(C)CCC11CO1
Rotational constants A, B, C (GHz): 2.45905, 1.26823, 1.15486
Dipole moment mu (Debye): 1.7237
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1244.5915
Zero-point vibrational energy (Hartree): 0.204143
Internal energy at 0 K (Hartree): -388.269505
Internal energy at 298.15 K (Hartree): -388.25975
Enthalpy at 298.15 K (Hartree): -388.258806
Free energy at 298.15 K (Hartree): -388.303778
Heat capacity at 298.15 K (cal/mol K): 37.285
Atomization energy at 0 K (kcal/mol): -2150.428162352
Atomization energy at 298.15 K (kcal/mol): -2164.7485452411
Atomization enthalpy at 298.15 K (kcal/mol): -2177.789437279
Atomization free energy at 298.15 K (kcal/mol): -1995.9379565881