Molecule SMILES: c1c2c(oc1N)NCC2
Rotational constants A, B, C (GHz): 4.66961, 1.21597, 0.98542
Dipole moment mu (Debye): 1.5815
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.1694
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1174.6308
Zero-point vibrational energy (Hartree): 0.139179
Internal energy at 0 K (Hartree): -418.021222
Internal energy at 298.15 K (Hartree): -418.013564
Enthalpy at 298.15 K (Hartree): -418.01262
Free energy at 298.15 K (Hartree): -418.053253
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1698.105242445
Atomization energy at 298.15 K (kcal/mol): -1708.408940225
Atomization enthalpy at 298.15 K (kcal/mol): -1717.891856233
Atomization free energy at 298.15 K (kcal/mol): -1581.704832981