Molecule SMILES: COC=Nc1cnco1
Rotational constants A, B, C (GHz): 6.96347, 0.76839, 0.6951
Dipole moment mu (Debye): 4.576
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1548.7091
Zero-point vibrational energy (Hartree): 0.112607
Internal energy at 0 K (Hartree): -453.968923
Internal energy at 298.15 K (Hartree): -453.960569
Enthalpy at 298.15 K (Hartree): -453.959625
Free energy at 298.15 K (Hartree): -454.003388
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1528.9539164051
Atomization energy at 298.15 K (kcal/mol): -1537.043134924
Atomization enthalpy at 298.15 K (kcal/mol): -1545.340058922
Atomization free energy at 298.15 K (kcal/mol): -1427.195801947