Molecule SMILES: c1c(noc1N2CC2)N
Rotational constants A, B, C (GHz): 5.1669, 1.03461, 0.89897
Dipole moment mu (Debye): 3.1074
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1264.0875
Zero-point vibrational energy (Hartree): 0.125595
Internal energy at 0 K (Hartree): -434.030065
Internal energy at 298.15 K (Hartree): -434.02219
Enthalpy at 298.15 K (Hartree): -434.021245
Free energy at 298.15 K (Hartree): -434.062987
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1555.050133188
Atomization energy at 298.15 K (kcal/mol): -1564.328481262
Atomization enthalpy at 298.15 K (kcal/mol): -1573.217773756
Atomization free energy at 298.15 K (kcal/mol): -1445.58620821