Molecule SMILES: CCCc1cncnn1
Rotational constants A, B, C (GHz): 4.68556, 0.88944, 0.79987
Dipole moment mu (Debye): 2.7626
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1457.6272
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -398.148524
Internal energy at 298.15 K (Hartree): -398.14005
Enthalpy at 298.15 K (Hartree): -398.139106
Free energy at 298.15 K (Hartree): -398.183257
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1765.717454668
Atomization energy at 298.15 K (kcal/mol): -1776.397657848
Atomization enthalpy at 298.15 K (kcal/mol): -1786.473569861
Atomization free energy at 298.15 K (kcal/mol): -1644.2750103891