Molecule SMILES: CN=C1OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.91962, 1.27937, 1.22208
Dipole moment mu (Debye): 3.5888
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1080.086
Zero-point vibrational energy (Hartree): 0.136436
Internal energy at 0 K (Hartree): -417.93198
Internal energy at 298.15 K (Hartree): -417.924343
Enthalpy at 298.15 K (Hartree): -417.923399
Free energy at 298.15 K (Hartree): -417.964553
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1642.1050842671
Atomization energy at 298.15 K (kcal/mol): -1652.421959736
Atomization enthalpy at 298.15 K (kcal/mol): -1661.904875744
Atomization free energy at 298.15 K (kcal/mol): -1526.044784681