Molecule SMILES: CCC12CCCC1O2
Rotational constants A, B, C (GHz): 4.21983, 1.54714, 1.34572
Dipole moment mu (Debye): 1.7336
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1005.4285
Zero-point vibrational energy (Hartree): 0.177968
Internal energy at 0 K (Hartree): -349.016059
Internal energy at 298.15 K (Hartree): -349.00818
Enthalpy at 298.15 K (Hartree): -349.007236
Free energy at 298.15 K (Hartree): -349.048194
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1895.5791872
Atomization energy at 298.15 K (kcal/mol): -1908.4104912321
Atomization enthalpy at 298.15 K (kcal/mol): -1919.673022764
Atomization free energy at 298.15 K (kcal/mol): -1762.2454473711