Molecule SMILES: CN=C1NC2C(O)C12O
Rotational constants A, B, C (GHz): 2.50859, 1.36148, 1.13731
Dipole moment mu (Debye): 0.5994
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1143.4407
Zero-point vibrational energy (Hartree): 0.13451
Internal energy at 0 K (Hartree): -455.091204
Internal energy at 298.15 K (Hartree): -455.082113
Enthalpy at 298.15 K (Hartree): -455.081169
Free energy at 298.15 K (Hartree): -455.124924
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1605.34372452
Atomization energy at 298.15 K (kcal/mol): -1614.747574394
Atomization enthalpy at 298.15 K (kcal/mol): -1624.230490402
Atomization free energy at 298.15 K (kcal/mol): -1489.747154085