Molecule SMILES: C1CC23OC2CNC3=N1
Rotational constants A, B, C (GHz): 3.20934, 1.78881, 1.29679
Dipole moment mu (Debye): 2.9057
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 967.2338
Zero-point vibrational energy (Hartree): 0.139011
Internal energy at 0 K (Hartree): -418.006427
Internal energy at 298.15 K (Hartree): -417.999444
Enthalpy at 298.15 K (Hartree): -417.9985
Free energy at 298.15 K (Hartree): -418.037688
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1688.82124679
Atomization energy at 298.15 K (kcal/mol): -1699.548513145
Atomization enthalpy at 298.15 K (kcal/mol): -1709.031429153
Atomization free energy at 298.15 K (kcal/mol): -1571.937655396