Molecule SMILES: C(C1CO1)C1=NON=N1
Rotational constants A, B, C (GHz): 5.13118, 0.94357, 0.86547
Dipole moment mu (Debye): 3.8566
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1277.1235
Zero-point vibrational energy (Hartree): 0.100091
Internal energy at 0 K (Hartree): -469.921435
Internal energy at 298.15 K (Hartree): -469.913866
Enthalpy at 298.15 K (Hartree): -469.912922
Free energy at 298.15 K (Hartree): -469.955498
Heat capacity at 298.15 K (cal/mol K): 26.39
Atomization energy at 0 K (kcal/mol): -1350.550597669
Atomization energy at 298.15 K (kcal/mol): -1358.2432305
Atomization enthalpy at 298.15 K (kcal/mol): -1365.947158493
Atomization free energy at 298.15 K (kcal/mol): -1254.91759856