Molecule SMILES: CCCc1cnccn1
Rotational constants A, B, C (GHz): 4.65615, 0.88223, 0.78859
Dipole moment mu (Debye): 0.6746
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1489.1418
Zero-point vibrational energy (Hartree): 0.161154
Internal energy at 0 K (Hartree): -382.130167
Internal energy at 298.15 K (Hartree): -382.121701
Enthalpy at 298.15 K (Hartree): -382.120757
Free energy at 298.15 K (Hartree): -382.164411
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -1902.802443299
Atomization energy at 298.15 K (kcal/mol): -1914.376846804
Atomization enthalpy at 298.15 K (kcal/mol): -1925.045754822
Atomization free energy at 298.15 K (kcal/mol): -1774.675773152