Molecule SMILES: CC1=CON=C1OC=N
Rotational constants A, B, C (GHz): 3.23339, 1.16882, 0.86433
Dipole moment mu (Debye): 2.0331
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1270.454
Zero-point vibrational energy (Hartree): 0.112028
Internal energy at 0 K (Hartree): -453.937402
Internal energy at 298.15 K (Hartree): -453.928922
Enthalpy at 298.15 K (Hartree): -453.927978
Free energy at 298.15 K (Hartree): -453.971883
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1509.1742052161
Atomization energy at 298.15 K (kcal/mol): -1517.184357601
Atomization enthalpy at 298.15 K (kcal/mol): -1525.481281599
Atomization free energy at 298.15 K (kcal/mol): -1407.426130902