Molecule SMILES: OCC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 3.55463, 1.25639, 0.98878
Dipole moment mu (Debye): 1.442
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1168.691
Zero-point vibrational energy (Hartree): 0.138365
Internal energy at 0 K (Hartree): -417.982765
Internal energy at 298.15 K (Hartree): -417.97497
Enthalpy at 298.15 K (Hartree): -417.974026
Free energy at 298.15 K (Hartree): -418.015842
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1673.973128832
Atomization energy at 298.15 K (kcal/mol): -1684.190857879
Atomization enthalpy at 298.15 K (kcal/mol): -1693.673773887
Atomization free energy at 298.15 K (kcal/mol): -1558.2290937821