Molecule SMILES: CN1C=C(O)OC1=N
Rotational constants A, B, C (GHz): 4.03032, 1.8005, 1.25528
Dipole moment mu (Debye): 2.1071
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 910.3017
Zero-point vibrational energy (Hartree): 0.106394
Internal energy at 0 K (Hartree): -415.875232
Internal energy at 298.15 K (Hartree): -415.867122
Enthalpy at 298.15 K (Hartree): -415.866178
Free energy at 298.15 K (Hartree): -415.908355
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1374.010021634
Atomization energy at 298.15 K (kcal/mol): -1381.363172096
Atomization enthalpy at 298.15 K (kcal/mol): -1389.067727598
Atomization free energy at 298.15 K (kcal/mol): -1280.536908503