Molecule SMILES: COC1=NC2CC2N1C
Rotational constants A, B, C (GHz): 2.77127, 1.53438, 1.08678
Dipole moment mu (Debye): 1.6191
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1145.5882
Zero-point vibrational energy (Hartree): 0.159886
Internal energy at 0 K (Hartree): -419.200847
Internal energy at 298.15 K (Hartree): -419.192046
Enthalpy at 298.15 K (Hartree): -419.191102
Free energy at 298.15 K (Hartree): -419.234495
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1810.4789266561
Atomization energy at 298.15 K (kcal/mol): -1821.8424871371
Atomization enthalpy at 298.15 K (kcal/mol): -1832.511395155
Atomization free energy at 298.15 K (kcal/mol): -1681.722237473