Molecule SMILES: CC12C3OC1=NCC23O
Rotational constants A, B, C (GHz): 2.29066, 1.98214, 1.54961
Dipole moment mu (Debye): 3.1811
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 920.8914
Zero-point vibrational energy (Hartree): 0.121565
Internal energy at 0 K (Hartree): -437.745026
Internal energy at 298.15 K (Hartree): -437.737074
Enthalpy at 298.15 K (Hartree): -437.736129
Free energy at 298.15 K (Hartree): -437.776897
Heat capacity at 298.15 K (cal/mol K): 30.893
Atomization energy at 0 K (kcal/mol): -1537.060705176
Atomization energy at 298.15 K (kcal/mol): -1546.291362566
Atomization enthalpy at 298.15 K (kcal/mol): -1555.18065506
Atomization free energy at 298.15 K (kcal/mol): -1427.297458405