Molecule SMILES: CCCc1ncnnn1
Rotational constants A, B, C (GHz): 4.83357, 0.90583, 0.8192
Dipole moment mu (Debye): 3.2304
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0888
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1415.4765
Zero-point vibrational energy (Hartree): 0.136059
Internal energy at 0 K (Hartree): -414.175712
Internal energy at 298.15 K (Hartree): -414.167214
Enthalpy at 298.15 K (Hartree): -414.16627
Free energy at 298.15 K (Hartree): -414.210345
Heat capacity at 298.15 K (cal/mol K): 29.8
Atomization energy at 0 K (kcal/mol): -1634.173998016
Atomization energy at 298.15 K (kcal/mol): -1643.9499607271
Atomization enthalpy at 298.15 K (kcal/mol): -1653.432876735
Atomization free energy at 298.15 K (kcal/mol): -1519.0461768041