Molecule SMILES: c1c(cn[nH]1)N2CC2
Rotational constants A, B, C (GHz): 6.07338, 1.49123, 1.26176
Dipole moment mu (Debye): 2.5956
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 931.0679
Zero-point vibrational energy (Hartree): 0.121615
Internal energy at 0 K (Hartree): -358.822755
Internal energy at 298.15 K (Hartree): -358.816059
Enthalpy at 298.15 K (Hartree): -358.815115
Free energy at 298.15 K (Hartree): -358.854299
Heat capacity at 298.15 K (cal/mol K): 25.021
Atomization energy at 0 K (kcal/mol): -1465.485146109
Atomization energy at 298.15 K (kcal/mol): -1474.61477455
Atomization enthalpy at 298.15 K (kcal/mol): -1482.912326057
Atomization free energy at 298.15 K (kcal/mol): -1364.5396558061