Molecule SMILES: c1[nH]c(c(n1)NC=N)O
Rotational constants A, B, C (GHz): 3.45004, 1.08895, 0.83005
Dipole moment mu (Debye): 4.9137
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1301.1722
Zero-point vibrational energy (Hartree): 0.114268
Internal energy at 0 K (Hartree): -450.155885
Internal energy at 298.15 K (Hartree): -450.147438
Enthalpy at 298.15 K (Hartree): -450.146494
Free energy at 298.15 K (Hartree): -450.189476
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1485.399144224
Atomization energy at 298.15 K (kcal/mol): -1493.4293768971
Atomization enthalpy at 298.15 K (kcal/mol): -1501.7263008951
Atomization free energy at 298.15 K (kcal/mol): -1382.7323967341