Molecule SMILES: O=C1OC2CN=CNC12
Rotational constants A, B, C (GHz): 2.97885, 1.6689, 1.33245
Dipole moment mu (Debye): 3.7375
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 945.065
Zero-point vibrational energy (Hartree): 0.115714
Internal energy at 0 K (Hartree): -453.975566
Internal energy at 298.15 K (Hartree): -453.968593
Enthalpy at 298.15 K (Hartree): -453.967648
Free energy at 298.15 K (Hartree): -454.007427
Heat capacity at 298.15 K (cal/mol K): 26.221
Atomization energy at 0 K (kcal/mol): -1533.1224586921
Atomization energy at 298.15 K (kcal/mol): -1542.0782671401
Atomization enthalpy at 298.15 K (kcal/mol): -1550.374563629
Atomization free energy at 298.15 K (kcal/mol): -1429.7303107981