Molecule SMILES: CCCc1cncnc1
Rotational constants A, B, C (GHz): 4.6212, 0.86255, 0.77693
Dipole moment mu (Debye): 2.8092
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1505.4187
Zero-point vibrational energy (Hartree): 0.161448
Internal energy at 0 K (Hartree): -382.133539
Internal energy at 298.15 K (Hartree): -382.125048
Enthalpy at 298.15 K (Hartree): -382.124103
Free energy at 298.15 K (Hartree): -382.16775
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1904.918403647
Atomization energy at 298.15 K (kcal/mol): -1916.4771194271
Atomization enthalpy at 298.15 K (kcal/mol): -1927.145399936
Atomization free energy at 298.15 K (kcal/mol): -1776.7710257031