Molecule SMILES: CCCCC12CCC1O2
Rotational constants A, B, C (GHz): 4.79344, 0.68366, 0.6614
Dipole moment mu (Debye): 1.7579
Isotropic polarizability alpha (Bohr^3): 86.84
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1825.6878
Zero-point vibrational energy (Hartree): 0.204672
Internal energy at 0 K (Hartree): -388.266733
Internal energy at 298.15 K (Hartree): -388.256978
Enthalpy at 298.15 K (Hartree): -388.256034
Free energy at 298.15 K (Hartree): -388.302244
Heat capacity at 298.15 K (cal/mol K): 36.133
Atomization energy at 0 K (kcal/mol): -2148.6887074041
Atomization energy at 298.15 K (kcal/mol): -2163.0090902931
Atomization enthalpy at 298.15 K (kcal/mol): -2176.049982331
Atomization free energy at 298.15 K (kcal/mol): -1994.975357782