Molecule SMILES: c1c(nn[nH]1)N2CC2
Rotational constants A, B, C (GHz): 6.31799, 1.5221, 1.35556
Dipole moment mu (Debye): 2.7074
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 885.2614
Zero-point vibrational energy (Hartree): 0.109538
Internal energy at 0 K (Hartree): -374.864062
Internal energy at 298.15 K (Hartree): -374.857544
Enthalpy at 298.15 K (Hartree): -374.856599
Free energy at 298.15 K (Hartree): -374.897001
Heat capacity at 298.15 K (cal/mol K): 23.825
Atomization energy at 0 K (kcal/mol): -1342.801489028
Atomization energy at 298.15 K (kcal/mol): -1351.1536338181
Atomization enthalpy at 298.15 K (kcal/mol): -1358.857561811
Atomization free energy at 298.15 K (kcal/mol): -1249.108747747