Molecule SMILES: NC12CNC1COC2=N
Rotational constants A, B, C (GHz): 2.21516, 1.93096, 1.45167
Dipole moment mu (Debye): 3.0258
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 975.3336
Zero-point vibrational energy (Hartree): 0.150655
Internal energy at 0 K (Hartree): -435.253305
Internal energy at 298.15 K (Hartree): -435.245537
Enthalpy at 298.15 K (Hartree): -435.244593
Free energy at 298.15 K (Hartree): -435.285381
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1694.792622434
Atomization energy at 298.15 K (kcal/mol): -1705.915219459
Atomization enthalpy at 298.15 K (kcal/mol): -1715.991131472
Atomization free energy at 298.15 K (kcal/mol): -1571.42686307