Molecule SMILES: O=C1CC2CCCCC12
Rotational constants A, B, C (GHz): 2.54851, 1.52618, 1.18827
Dipole moment mu (Debye): 2.7925
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1122.3086
Zero-point vibrational energy (Hartree): 0.184956
Internal energy at 0 K (Hartree): -387.123413
Internal energy at 298.15 K (Hartree): -387.115557
Enthalpy at 298.15 K (Hartree): -387.114613
Free energy at 298.15 K (Hartree): -387.155839
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -2059.0967374381
Atomization energy at 298.15 K (kcal/mol): -2072.8316544301
Atomization enthalpy at 298.15 K (kcal/mol): -2084.686554458
Atomization free energy at 298.15 K (kcal/mol): -1916.8184843231