Molecule SMILES: NC12C3CC1OC2=NC3
Rotational constants A, B, C (GHz): 2.30534, 2.08397, 1.88732
Dipole moment mu (Debye): 4.1142
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 863.2367
Zero-point vibrational energy (Hartree): 0.13792
Internal energy at 0 K (Hartree): -417.93143
Internal energy at 298.15 K (Hartree): -417.924531
Enthalpy at 298.15 K (Hartree): -417.923586
Free energy at 298.15 K (Hartree): -417.962174
Heat capacity at 298.15 K (cal/mol K): 28.502
Atomization energy at 0 K (kcal/mol): -1641.759954317
Atomization energy at 298.15 K (kcal/mol): -1652.539931428
Atomization enthalpy at 298.15 K (kcal/mol): -1662.022219927
Atomization free energy at 298.15 K (kcal/mol): -1524.55194077