Molecule SMILES: c1(nc([nH]n1)O)C(=N)N
Rotational constants A, B, C (GHz): 4.27016, 1.12986, 0.89503
Dipole moment mu (Debye): 4.291
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1202.6983
Zero-point vibrational energy (Hartree): 0.103497
Internal energy at 0 K (Hartree): -466.219804
Internal energy at 298.15 K (Hartree): -466.211955
Enthalpy at 298.15 K (Hartree): -466.211011
Free energy at 298.15 K (Hartree): -466.252401
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1376.904720651
Atomization energy at 298.15 K (kcal/mol): -1384.421023453
Atomization enthalpy at 298.15 K (kcal/mol): -1392.124951446
Atomization free energy at 298.15 K (kcal/mol): -1279.991603182