Molecule SMILES: CNc1coc(n1)CO
Rotational constants A, B, C (GHz): 4.42467, 0.93525, 0.78173
Dipole moment mu (Debye): 3.0719
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1431.5225
Zero-point vibrational energy (Hartree): 0.135918
Internal energy at 0 K (Hartree): -455.16496
Internal energy at 298.15 K (Hartree): -455.155762
Enthalpy at 298.15 K (Hartree): -455.154817
Free energy at 298.15 K (Hartree): -455.199753
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1651.6262783241
Atomization energy at 298.15 K (kcal/mol): -1660.962984735
Atomization enthalpy at 298.15 K (kcal/mol): -1670.445273234
Atomization free energy at 298.15 K (kcal/mol): -1536.703025046