Molecule SMILES: Cc1c(ocn1)C(=N)N
Rotational constants A, B, C (GHz): 2.67405, 1.57335, 0.99748
Dipole moment mu (Debye): 3.4255
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1134.7008
Zero-point vibrational energy (Hartree): 0.125361
Internal energy at 0 K (Hartree): -434.116626
Internal energy at 298.15 K (Hartree): -434.108144
Enthalpy at 298.15 K (Hartree): -434.1072
Free energy at 298.15 K (Hartree): -434.150164
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1609.367939737
Atomization energy at 298.15 K (kcal/mol): -1618.265389848
Atomization enthalpy at 298.15 K (kcal/mol): -1627.155309851
Atomization free energy at 298.15 K (kcal/mol): -1500.290560303