Molecule SMILES: c1cn2c(c1N)CCC2
Rotational constants A, B, C (GHz): 3.05264, 1.55514, 1.05829
Dipole moment mu (Debye): 2.0099
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.1662
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1132.1098
Zero-point vibrational energy (Hartree): 0.163113
Internal energy at 0 K (Hartree): -382.113171
Internal energy at 298.15 K (Hartree): -382.105215
Enthalpy at 298.15 K (Hartree): -382.104271
Free energy at 298.15 K (Hartree): -382.145519
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1892.1373003351
Atomization energy at 298.15 K (kcal/mol): -1904.03173343
Atomization enthalpy at 298.15 K (kcal/mol): -1914.700641448
Atomization free energy at 298.15 K (kcal/mol): -1762.820873124