Molecule SMILES: CCCCc1nc[nH]n1
Rotational constants A, B, C (GHz): 5.4358, 0.67435, 0.64339
Dipole moment mu (Debye): 2.2786
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1790.6005
Zero-point vibrational energy (Hartree): 0.172852
Internal energy at 0 K (Hartree): -399.369952
Internal energy at 298.15 K (Hartree): -399.360841
Enthalpy at 298.15 K (Hartree): -399.359897
Free energy at 298.15 K (Hartree): -399.40524
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1904.322897606
Atomization energy at 298.15 K (kcal/mol): -1916.380483041
Atomization enthalpy at 298.15 K (kcal/mol): -1927.642387064
Atomization free energy at 298.15 K (kcal/mol): -1769.8577590501