Molecule SMILES: c1c(c2c(o1)NCC2)N
Rotational constants A, B, C (GHz): 3.14172, 1.54227, 1.05401
Dipole moment mu (Debye): 1.3656
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.1658
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1101.1368
Zero-point vibrational energy (Hartree): 0.139377
Internal energy at 0 K (Hartree): -418.016577
Internal energy at 298.15 K (Hartree): -418.008896
Enthalpy at 298.15 K (Hartree): -418.007952
Free energy at 298.15 K (Hartree): -418.048532
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1695.19046314
Atomization energy at 298.15 K (kcal/mol): -1705.479728213
Atomization enthalpy at 298.15 K (kcal/mol): -1714.962644221
Atomization free energy at 298.15 K (kcal/mol): -1578.742362992