Molecule SMILES: CNC(=O)NC=NC
Rotational constants A, B, C (GHz): 8.64384, 0.8137, 0.75067
Dipole moment mu (Debye): 2.987
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1509.6544
Zero-point vibrational energy (Hartree): 0.140977
Internal energy at 0 K (Hartree): -397.225373
Internal energy at 298.15 K (Hartree): -397.215536
Enthalpy at 298.15 K (Hartree): -397.214592
Free energy at 298.15 K (Hartree): -397.261505
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1581.113091994
Atomization energy at 298.15 K (kcal/mol): -1590.048192645
Atomization enthalpy at 298.15 K (kcal/mol): -1599.531736162
Atomization free energy at 298.15 K (kcal/mol): -1469.419627539