Molecule SMILES: CCCc1cnc[nH]1
Rotational constants A, B, C (GHz): 6.61558, 1.03457, 0.95277
Dipole moment mu (Debye): 3.8224
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1247.4466
Zero-point vibrational energy (Hartree): 0.155828
Internal energy at 0 K (Hartree): -344.033406
Internal energy at 298.15 K (Hartree): -344.025421
Enthalpy at 298.15 K (Hartree): -344.024477
Free energy at 298.15 K (Hartree): -344.06649
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1745.9320958981
Atomization energy at 298.15 K (kcal/mol): -1756.9191509791
Atomization enthalpy at 298.15 K (kcal/mol): -1766.995690501
Atomization free energy at 298.15 K (kcal/mol): -1626.2046337161