Molecule SMILES: CC1CCCCCO1
Rotational constants A, B, C (GHz): 2.94602, 1.79747, 1.23767
Dipole moment mu (Debye): 1.1593
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1057.9928
Zero-point vibrational energy (Hartree): 0.202113
Internal energy at 0 K (Hartree): -350.219273
Internal energy at 298.15 K (Hartree): -350.21099
Enthalpy at 298.15 K (Hartree): -350.210045
Free energy at 298.15 K (Hartree): -350.251743
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -2022.755181212
Atomization energy at 298.15 K (kcal/mol): -2037.1100770961
Atomization enthalpy at 298.15 K (kcal/mol): -2049.557973129
Atomization free energy at 298.15 K (kcal/mol): -1876.260695126