Molecule SMILES: C1CN2C(=N1)COC2=O
Rotational constants A, B, C (GHz): 3.20586, 1.66898, 1.12069
Dipole moment mu (Debye): 2.6057
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1013.4567
Zero-point vibrational energy (Hartree): 0.1157
Internal energy at 0 K (Hartree): -454.007372
Internal energy at 298.15 K (Hartree): -454.000151
Enthalpy at 298.15 K (Hartree): -453.999207
Free energy at 298.15 K (Hartree): -454.040718
Heat capacity at 298.15 K (cal/mol K): 25.81
Atomization energy at 0 K (kcal/mol): -1553.081009946
Atomization energy at 298.15 K (kcal/mol): -1561.8811961621
Atomization enthalpy at 298.15 K (kcal/mol): -1570.17812016
Atomization free energy at 298.15 K (kcal/mol): -1450.6207129171