Molecule SMILES: CCCc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.54324, 1.01002, 0.93832
Dipole moment mu (Debye): 2.2175
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1265.2652
Zero-point vibrational energy (Hartree): 0.155873
Internal energy at 0 K (Hartree): -344.014522
Internal energy at 298.15 K (Hartree): -344.006509
Enthalpy at 298.15 K (Hartree): -344.005565
Free energy at 298.15 K (Hartree): -344.047939
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1734.082215942
Atomization energy at 298.15 K (kcal/mol): -1745.0517007711
Atomization enthalpy at 298.15 K (kcal/mol): -1755.128240293
Atomization free energy at 298.15 K (kcal/mol): -1614.5637142571