Molecule SMILES: ON=C1C2NC1C=C2
Rotational constants A, B, C (GHz): 4.43355, 1.68757, 1.64495
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 817.2056
Zero-point vibrational energy (Hartree): 0.10828
Internal energy at 0 K (Hartree): -378.610885
Internal energy at 298.15 K (Hartree): -378.604482
Enthalpy at 298.15 K (Hartree): -378.603538
Free energy at 298.15 K (Hartree): -378.641314
Heat capacity at 298.15 K (cal/mol K): 25.141
Atomization energy at 0 K (kcal/mol): -1344.805752774
Atomization energy at 298.15 K (kcal/mol): -1353.2306886081
Atomization enthalpy at 298.15 K (kcal/mol): -1360.93524411
Atomization free energy at 298.15 K (kcal/mol): -1249.898154069