Molecule SMILES: C1CN=C(C1=NO)N
Rotational constants A, B, C (GHz): 3.527, 1.92635, 1.27062
Dipole moment mu (Debye): 1.8423
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 911.4061
Zero-point vibrational energy (Hartree): 0.120069
Internal energy at 0 K (Hartree): -395.962326
Internal energy at 298.15 K (Hartree): -395.954718
Enthalpy at 298.15 K (Hartree): -395.953774
Free energy at 298.15 K (Hartree): -395.99428
Heat capacity at 298.15 K (cal/mol K): 28.527
Atomization energy at 0 K (kcal/mol): -1416.391351985
Atomization energy at 298.15 K (kcal/mol): -1424.948064709
Atomization enthalpy at 298.15 K (kcal/mol): -1433.245616216
Atomization free energy at 298.15 K (kcal/mol): -1315.4471167