Molecule SMILES: NC1=NCC(=N)OC1
Rotational constants A, B, C (GHz): 4.84098, 1.60915, 1.28413
Dipole moment mu (Debye): 4.3067
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 917.4212
Zero-point vibrational energy (Hartree): 0.121062
Internal energy at 0 K (Hartree): -395.99999
Internal energy at 298.15 K (Hartree): -395.992828
Enthalpy at 298.15 K (Hartree): -395.991884
Free energy at 298.15 K (Hartree): -396.031432
Heat capacity at 298.15 K (cal/mol K): 27.068
Atomization energy at 0 K (kcal/mol): -1440.025850961
Atomization energy at 298.15 K (kcal/mol): -1448.862432699
Atomization enthalpy at 298.15 K (kcal/mol): -1457.159984206
Atomization free energy at 298.15 K (kcal/mol): -1338.760331068