Molecule SMILES: c1c(nn2c1NCC2)O
Rotational constants A, B, C (GHz): 4.83707, 1.25886, 1.01759
Dipole moment mu (Debye): 3.3451
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1114.2544
Zero-point vibrational energy (Hartree): 0.12847
Internal energy at 0 K (Hartree): -434.084889
Internal energy at 298.15 K (Hartree): -434.077824
Enthalpy at 298.15 K (Hartree): -434.07688
Free energy at 298.15 K (Hartree): -434.116283
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1589.452686604
Atomization energy at 298.15 K (kcal/mol): -1599.2393169681
Atomization enthalpy at 298.15 K (kcal/mol): -1608.129236971
Atomization free energy at 298.15 K (kcal/mol): -1479.029927874