Molecule SMILES: CCCC1CC1CCO
Rotational constants A, B, C (GHz): 3.23653, 0.59676, 0.53736
Dipole moment mu (Debye): 1.3267
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 2157.7876
Zero-point vibrational energy (Hartree): 0.227591
Internal energy at 0 K (Hartree): -389.480546
Internal energy at 298.15 K (Hartree): -389.469355
Enthalpy at 298.15 K (Hartree): -389.468411
Free energy at 298.15 K (Hartree): -389.51802
Heat capacity at 298.15 K (cal/mol K): 40.179
Atomization energy at 0 K (kcal/mol): -2282.5156693071
Atomization energy at 298.15 K (kcal/mol): -2297.7120547601
Atomization enthalpy at 298.15 K (kcal/mol): -2311.938938808
Atomization free energy at 298.15 K (kcal/mol): -2116.6631580801