Molecule SMILES: CC1=NOC=C1OC=N
Rotational constants A, B, C (GHz): 3.29482, 1.12571, 0.85811
Dipole moment mu (Debye): 2.2045
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1279.7313
Zero-point vibrational energy (Hartree): 0.111756
Internal energy at 0 K (Hartree): -453.930628
Internal energy at 298.15 K (Hartree): -453.922244
Enthalpy at 298.15 K (Hartree): -453.9213
Free energy at 298.15 K (Hartree): -453.964661
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1504.9234592501
Atomization energy at 298.15 K (kcal/mol): -1512.993852499
Atomization enthalpy at 298.15 K (kcal/mol): -1521.290776497
Atomization free energy at 298.15 K (kcal/mol): -1402.894260904