Molecule SMILES: CC1CNC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.02993, 1.63015, 1.10814
Dipole moment mu (Debye): 2.1985
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1068.8265
Zero-point vibrational energy (Hartree): 0.139126
Internal energy at 0 K (Hartree): -418.025514
Internal energy at 298.15 K (Hartree): -418.018162
Enthalpy at 298.15 K (Hartree): -418.017218
Free energy at 298.15 K (Hartree): -418.057407
Heat capacity at 298.15 K (cal/mol K): 28.264
Atomization energy at 0 K (kcal/mol): -1700.798511073
Atomization energy at 298.15 K (kcal/mol): -1711.2942266071
Atomization enthalpy at 298.15 K (kcal/mol): -1720.777142615
Atomization free energy at 298.15 K (kcal/mol): -1584.311505367