Molecule SMILES: CC1C2OC3C2N1C3=N
Rotational constants A, B, C (GHz): 2.39053, 2.16601, 1.62253
Dipole moment mu (Debye): 2.6022
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 891.6581
Zero-point vibrational energy (Hartree): 0.13705
Internal energy at 0 K (Hartree): -417.935391
Internal energy at 298.15 K (Hartree): -417.928293
Enthalpy at 298.15 K (Hartree): -417.927349
Free energy at 298.15 K (Hartree): -417.966734
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1644.2455174661
Atomization energy at 298.15 K (kcal/mol): -1654.900620286
Atomization enthalpy at 298.15 K (kcal/mol): -1664.383536294
Atomization free energy at 298.15 K (kcal/mol): -1527.41338181