Molecule SMILES: CC(=N)OC1=CON=C1
Rotational constants A, B, C (GHz): 4.82811, 0.95669, 0.91983
Dipole moment mu (Debye): 2.4435
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1274.0425
Zero-point vibrational energy (Hartree): 0.111903
Internal energy at 0 K (Hartree): -453.933777
Internal energy at 298.15 K (Hartree): -453.92562
Enthalpy at 298.15 K (Hartree): -453.924676
Free energy at 298.15 K (Hartree): -453.968195
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1506.8994850911
Atomization energy at 298.15 K (kcal/mol): -1515.112322883
Atomization enthalpy at 298.15 K (kcal/mol): -1523.409246881
Atomization free energy at 298.15 K (kcal/mol): -1405.11187771