Molecule SMILES: CCCc1c(onn1)C
Rotational constants A, B, C (GHz): 3.08552, 0.98332, 0.79013
Dipole moment mu (Debye): 4.0696
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1479.9354
Zero-point vibrational energy (Hartree): 0.157789
Internal energy at 0 K (Hartree): -419.209271
Internal energy at 298.15 K (Hartree): -419.199805
Enthalpy at 298.15 K (Hartree): -419.198861
Free energy at 298.15 K (Hartree): -419.244674
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1815.7650624721
Atomization energy at 298.15 K (kcal/mol): -1826.7113294681
Atomization enthalpy at 298.15 K (kcal/mol): -1837.3802374861
Atomization free energy at 298.15 K (kcal/mol): -1688.109651584