Molecule SMILES: ON=C1CCCC11CO1
Rotational constants A, B, C (GHz): 2.28705, 1.58639, 1.02825
Dipole moment mu (Debye): 2.0685
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1159.5468
Zero-point vibrational energy (Hartree): 0.147491
Internal energy at 0 K (Hartree): -439.038212
Internal energy at 298.15 K (Hartree): -439.029948
Enthalpy at 298.15 K (Hartree): -439.029004
Free energy at 298.15 K (Hartree): -439.0713
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1720.694938936
Atomization energy at 298.15 K (kcal/mol): -1731.506919006
Atomization enthalpy at 298.15 K (kcal/mol): -1741.582831019
Atomization free energy at 298.15 K (kcal/mol): -1598.324408846