Molecule SMILES: CCCc1cnc(o1)N
Rotational constants A, B, C (GHz): 4.33082, 0.8304, 0.73026
Dipole moment mu (Debye): 2.0858
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1583.4861
Zero-point vibrational energy (Hartree): 0.160146
Internal energy at 0 K (Hartree): -419.256709
Internal energy at 298.15 K (Hartree): -419.247556
Enthalpy at 298.15 K (Hartree): -419.246612
Free energy at 298.15 K (Hartree): -419.291223
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1845.5328344141
Atomization energy at 298.15 K (kcal/mol): -1856.675511727
Atomization enthalpy at 298.15 K (kcal/mol): -1867.3444197451
Atomization free energy at 298.15 K (kcal/mol): -1717.3195680251