Molecule SMILES: c1c2c(on1)CNC2
Rotational constants A, B, C (GHz): 4.93208, 2.00595, 1.45963
Dipole moment mu (Debye): 2.8791
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 802.7507
Zero-point vibrational energy (Hartree): 0.110694
Internal energy at 0 K (Hartree): -378.696815
Internal energy at 298.15 K (Hartree): -378.690636
Enthalpy at 298.15 K (Hartree): -378.689692
Free energy at 298.15 K (Hartree): -378.728017
Heat capacity at 298.15 K (cal/mol K): 22.759
Atomization energy at 0 K (kcal/mol): -1398.727601144
Atomization energy at 298.15 K (kcal/mol): -1407.293098994
Atomization enthalpy at 298.15 K (kcal/mol): -1414.997654496
Atomization free energy at 298.15 K (kcal/mol): -1304.305066896