Molecule SMILES: Cc1c(ocn1)N=CN
Rotational constants A, B, C (GHz): 3.39047, 1.10336, 0.83706
Dipole moment mu (Debye): 4.4417
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1325.6529
Zero-point vibrational energy (Hartree): 0.124851
Internal energy at 0 K (Hartree): -434.116831
Internal energy at 298.15 K (Hartree): -434.108186
Enthalpy at 298.15 K (Hartree): -434.107242
Free energy at 298.15 K (Hartree): -434.150384
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1609.496579082
Atomization energy at 298.15 K (kcal/mol): -1618.291745226
Atomization enthalpy at 298.15 K (kcal/mol): -1627.181665229
Atomization free energy at 298.15 K (kcal/mol): -1500.428612283