Molecule SMILES: CCNC1COC1=NC
Rotational constants A, B, C (GHz): 2.44672, 1.03844, 0.77909
Dipole moment mu (Debye): 2.2604
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1537.4028
Zero-point vibrational energy (Hartree): 0.181776
Internal energy at 0 K (Hartree): -420.388987
Internal energy at 298.15 K (Hartree): -420.378792
Enthalpy at 298.15 K (Hartree): -420.377848
Free energy at 298.15 K (Hartree): -420.42516
Heat capacity at 298.15 K (cal/mol K): 35.606
Atomization energy at 0 K (kcal/mol): -1928.195850002
Atomization energy at 298.15 K (kcal/mol): -1940.461768425
Atomization enthalpy at 298.15 K (kcal/mol): -1952.316668453
Atomization free energy at 298.15 K (kcal/mol): -1787.652659272