Molecule SMILES: c1c2c(n[nH]1)CCN2
Rotational constants A, B, C (GHz): 4.83169, 2.06467, 1.48591
Dipole moment mu (Debye): 2.1446
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 807.614
Zero-point vibrational energy (Hartree): 0.123648
Internal energy at 0 K (Hartree): -358.85262
Internal energy at 298.15 K (Hartree): -358.84647
Enthalpy at 298.15 K (Hartree): -358.845526
Free energy at 298.15 K (Hartree): -358.882657
Heat capacity at 298.15 K (cal/mol K): 24.261
Atomization energy at 0 K (kcal/mol): -1484.225702394
Atomization energy at 298.15 K (kcal/mol): -1493.697950749
Atomization enthalpy at 298.15 K (kcal/mol): -1501.995502256
Atomization free energy at 298.15 K (kcal/mol): -1382.334556028