Molecule SMILES: CCC1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.35716, 0.96758, 0.86285
Dipole moment mu (Debye): 1.6862
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1470.9362
Zero-point vibrational energy (Hartree): 0.205801
Internal energy at 0 K (Hartree): -388.26294
Internal energy at 298.15 K (Hartree): -388.253351
Enthalpy at 298.15 K (Hartree): -388.252407
Free energy at 298.15 K (Hartree): -388.298155
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -2146.3085657671
Atomization energy at 298.15 K (kcal/mol): -2160.7331151501
Atomization enthalpy at 298.15 K (kcal/mol): -2173.774007188
Atomization free energy at 298.15 K (kcal/mol): -1992.4094734811