Molecule SMILES: N=C1NN=C2OCCN12
Rotational constants A, B, C (GHz): 3.30519, 1.70266, 1.14463
Dipole moment mu (Debye): 2.3648
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 997.4636
Zero-point vibrational energy (Hartree): 0.116358
Internal energy at 0 K (Hartree): -450.129019
Internal energy at 298.15 K (Hartree): -450.121905
Enthalpy at 298.15 K (Hartree): -450.12096
Free energy at 298.15 K (Hartree): -450.160787
Heat capacity at 298.15 K (cal/mol K): 26.768
Atomization energy at 0 K (kcal/mol): -1468.54048743
Atomization energy at 298.15 K (kcal/mol): -1477.4071896
Atomization enthalpy at 298.15 K (kcal/mol): -1485.703486089
Atomization free energy at 298.15 K (kcal/mol): -1364.729791033