Molecule SMILES: CC12CN(C1)CC(=O)N2
Rotational constants A, B, C (GHz): 2.78067, 1.6305, 1.22665
Dipole moment mu (Debye): 3.9451
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1051.7673
Zero-point vibrational energy (Hartree): 0.160961
Internal energy at 0 K (Hartree): -419.217034
Internal energy at 298.15 K (Hartree): -419.209153
Enthalpy at 298.15 K (Hartree): -419.208209
Free energy at 298.15 K (Hartree): -419.249135
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1820.6364148391
Atomization energy at 298.15 K (kcal/mol): -1832.5772836001
Atomization enthalpy at 298.15 K (kcal/mol): -1843.246191618
Atomization free energy at 298.15 K (kcal/mol): -1690.9089692331