Molecule SMILES: CCC12CCCCC1O2
Rotational constants A, B, C (GHz): 3.12676, 1.21603, 1.0214
Dipole moment mu (Debye): 1.6576
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1288.3069
Zero-point vibrational energy (Hartree): 0.207171
Internal energy at 0 K (Hartree): -388.306962
Internal energy at 298.15 K (Hartree): -388.29804
Enthalpy at 298.15 K (Hartree): -388.297096
Free energy at 298.15 K (Hartree): -388.340507
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -2173.9327669651
Atomization energy at 298.15 K (kcal/mol): -2188.7758648511
Atomization enthalpy at 298.15 K (kcal/mol): -2201.816756889
Atomization free energy at 298.15 K (kcal/mol): -2018.9857346491