Molecule SMILES: c1c2c(oc1N)CCN2
Rotational constants A, B, C (GHz): 4.68426, 1.22368, 0.98847
Dipole moment mu (Debye): 0.8718
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.1606
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1167.577
Zero-point vibrational energy (Hartree): 0.139276
Internal energy at 0 K (Hartree): -418.019259
Internal energy at 298.15 K (Hartree): -418.011641
Enthalpy at 298.15 K (Hartree): -418.010697
Free energy at 298.15 K (Hartree): -418.051152
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1696.873442278
Atomization energy at 298.15 K (kcal/mol): -1707.2022404181
Atomization enthalpy at 298.15 K (kcal/mol): -1716.685156426
Atomization free energy at 298.15 K (kcal/mol): -1580.3864365721