Molecule SMILES: OC1CCCCCC1O
Rotational constants A, B, C (GHz): 2.25696, 1.39567, 1.00421
Dipole moment mu (Debye): 2.6014
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1266.9035
Zero-point vibrational energy (Hartree): 0.207744
Internal energy at 0 K (Hartree): -425.440408
Internal energy at 298.15 K (Hartree): -425.431235
Enthalpy at 298.15 K (Hartree): -425.43029
Free energy at 298.15 K (Hartree): -425.473882
Heat capacity at 298.15 K (cal/mol K): 36.252
Atomization energy at 0 K (kcal/mol): -2120.9954802161
Atomization energy at 298.15 K (kcal/mol): -2135.6804458341
Atomization enthalpy at 298.15 K (kcal/mol): -2148.720710363
Atomization free energy at 298.15 K (kcal/mol): -1965.7478710891