Molecule SMILES: C1CN(C1)C2=NCCO2
Rotational constants A, B, C (GHz): 4.59838, 1.08318, 0.91247
Dipole moment mu (Debye): 1.6574
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1297.8158
Zero-point vibrational energy (Hartree): 0.161845
Internal energy at 0 K (Hartree): -419.209859
Internal energy at 298.15 K (Hartree): -419.201581
Enthalpy at 298.15 K (Hartree): -419.200637
Free energy at 298.15 K (Hartree): -419.243744
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1816.134037764
Atomization energy at 298.15 K (kcal/mol): -1827.825785452
Atomization enthalpy at 298.15 K (kcal/mol): -1838.49469347
Atomization free energy at 298.15 K (kcal/mol): -1687.526068214