Molecule SMILES: CCCc1ncon1
Rotational constants A, B, C (GHz): 6.87313, 1.07083, 0.98466
Dipole moment mu (Debye): 1.2221
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1186.2669
Zero-point vibrational energy (Hartree): 0.1313
Internal energy at 0 K (Hartree): -379.934436
Internal energy at 298.15 K (Hartree): -379.926824
Enthalpy at 298.15 K (Hartree): -379.92588
Free energy at 298.15 K (Hartree): -379.967301
Heat capacity at 298.15 K (cal/mol K): 26.793
Atomization energy at 0 K (kcal/mol): -1547.494297319
Atomization energy at 298.15 K (kcal/mol): -1556.9376802601
Atomization enthalpy at 298.15 K (kcal/mol): -1565.828227772
Atomization free energy at 298.15 K (kcal/mol): -1440.7443487661