Molecule SMILES: CCn1c(=O)ncnn1
Rotational constants A, B, C (GHz): 2.94092, 1.58449, 1.1173
Dipole moment mu (Debye): 2.1959
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.1007
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1054.2685
Zero-point vibrational energy (Hartree): 0.113423
Internal energy at 0 K (Hartree): -450.129164
Internal energy at 298.15 K (Hartree): -450.121389
Enthalpy at 298.15 K (Hartree): -450.120444
Free energy at 298.15 K (Hartree): -450.162058
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1468.631476235
Atomization energy at 298.15 K (kcal/mol): -1477.083394956
Atomization enthalpy at 298.15 K (kcal/mol): -1485.379691445
Atomization free energy at 298.15 K (kcal/mol): -1365.527354972