Molecule SMILES: CC1=C2NCC2OC1=N
Rotational constants A, B, C (GHz): 2.85337, 1.62083, 1.09956
Dipole moment mu (Debye): 3.5971
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1084.6321
Zero-point vibrational energy (Hartree): 0.136875
Internal energy at 0 K (Hartree): -417.983536
Internal energy at 298.15 K (Hartree): -417.975596
Enthalpy at 298.15 K (Hartree): -417.974652
Free energy at 298.15 K (Hartree): -418.016136
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1674.4569382711
Atomization energy at 298.15 K (kcal/mol): -1684.5836785131
Atomization enthalpy at 298.15 K (kcal/mol): -1694.066594521
Atomization free energy at 298.15 K (kcal/mol): -1558.4135814281