Molecule SMILES: C1CC(=NO)C=C1N
Rotational constants A, B, C (GHz): 4.2919, 1.40157, 1.07116
Dipole moment mu (Debye): 3.6331
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1059.599
Zero-point vibrational energy (Hartree): 0.131388
Internal energy at 0 K (Hartree): -379.908074
Internal energy at 298.15 K (Hartree): -379.900149
Enthalpy at 298.15 K (Hartree): -379.899205
Free energy at 298.15 K (Hartree): -379.940521
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1530.951905061
Atomization energy at 298.15 K (kcal/mol): -1540.198877685
Atomization enthalpy at 298.15 K (kcal/mol): -1549.089425197
Atomization free energy at 298.15 K (kcal/mol): -1423.939657746