Molecule SMILES: CC1CCCCO1
Rotational constants A, B, C (GHz): 4.41481, 2.32342, 1.67336
Dipole moment mu (Debye): 1.2016
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 800.6113
Zero-point vibrational energy (Hartree): 0.173543
Internal energy at 0 K (Hartree): -310.941319
Internal energy at 298.15 K (Hartree): -310.934382
Enthalpy at 298.15 K (Hartree): -310.933438
Free energy at 298.15 K (Hartree): -310.971767
Heat capacity at 298.15 K (cal/mol K): 27.113
Atomization energy at 0 K (kcal/mol): -1752.5272154881
Atomization energy at 298.15 K (kcal/mol): -1765.0604527451
Atomization enthalpy at 298.15 K (kcal/mol): -1775.730615781
Atomization free energy at 298.15 K (kcal/mol): -1627.261986381