Molecule SMILES: c1c[nH]c2c1OCCN2
Rotational constants A, B, C (GHz): 3.46403, 1.62223, 1.14475
Dipole moment mu (Debye): 2.5987
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1030.627
Zero-point vibrational energy (Hartree): 0.140204
Internal energy at 0 K (Hartree): -418.029588
Internal energy at 298.15 K (Hartree): -418.022522
Enthalpy at 298.15 K (Hartree): -418.021578
Free energy at 298.15 K (Hartree): -418.060806
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1703.354982739
Atomization energy at 298.15 K (kcal/mol): -1714.030165847
Atomization enthalpy at 298.15 K (kcal/mol): -1723.513081855
Atomization free energy at 298.15 K (kcal/mol): -1586.444408458