Molecule SMILES: CCn1c(=NC)ocn1
Rotational constants A, B, C (GHz): 2.31717, 1.49194, 0.98447
Dipole moment mu (Debye): 1.0113
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1231.9475
Zero-point vibrational energy (Hartree): 0.147039
Internal energy at 0 K (Hartree): -435.273066
Internal energy at 298.15 K (Hartree): -435.263617
Enthalpy at 298.15 K (Hartree): -435.262673
Free energy at 298.15 K (Hartree): -435.309437
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1707.192827783
Atomization energy at 298.15 K (kcal/mol): -1717.260582179
Atomization enthalpy at 298.15 K (kcal/mol): -1727.336494192
Atomization free energy at 298.15 K (kcal/mol): -1586.522219574