Molecule SMILES: c1cn[nH]c1N2CC2
Rotational constants A, B, C (GHz): 6.09633, 1.52002, 1.29182
Dipole moment mu (Debye): 3.1688
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 918.6715
Zero-point vibrational energy (Hartree): 0.121714
Internal energy at 0 K (Hartree): -358.82739
Internal energy at 298.15 K (Hartree): -358.820713
Enthalpy at 298.15 K (Hartree): -358.819769
Free energy at 298.15 K (Hartree): -358.858796
Heat capacity at 298.15 K (cal/mol K): 24.955
Atomization energy at 0 K (kcal/mol): -1468.393650324
Atomization energy at 298.15 K (kcal/mol): -1477.5352014361
Atomization enthalpy at 298.15 K (kcal/mol): -1485.832752943
Atomization free energy at 298.15 K (kcal/mol): -1367.361563779