Molecule SMILES: CC1NC2C1OC2=N
Rotational constants A, B, C (GHz): 4.14237, 1.74105, 1.57625
Dipole moment mu (Debye): 3.4435
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 860.778
Zero-point vibrational energy (Hartree): 0.131492
Internal energy at 0 K (Hartree): -379.887002
Internal energy at 298.15 K (Hartree): -379.87998
Enthalpy at 298.15 K (Hartree): -379.879036
Free energy at 298.15 K (Hartree): -379.918189
Heat capacity at 298.15 K (cal/mol K): 26.896
Atomization energy at 0 K (kcal/mol): -1517.729035413
Atomization energy at 298.15 K (kcal/mol): -1527.542648664
Atomization enthalpy at 298.15 K (kcal/mol): -1536.433196176
Atomization free energy at 298.15 K (kcal/mol): -1409.926126758