Molecule SMILES: CCCC1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.60717, 1.09866, 0.91379
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1413.528
Zero-point vibrational energy (Hartree): 0.204999
Internal energy at 0 K (Hartree): -388.261757
Internal energy at 298.15 K (Hartree): -388.252124
Enthalpy at 298.15 K (Hartree): -388.25118
Free energy at 298.15 K (Hartree): -388.296235
Heat capacity at 298.15 K (cal/mol K): 37.013
Atomization energy at 0 K (kcal/mol): -2145.56622262
Atomization energy at 298.15 K (kcal/mol): -2159.963161607
Atomization enthalpy at 298.15 K (kcal/mol): -2173.004053645
Atomization free energy at 298.15 K (kcal/mol): -1991.2046562011