Molecule SMILES: CC1=CN(CC1)C(=O)N
Rotational constants A, B, C (GHz): 3.64954, 1.05959, 0.83773
Dipole moment mu (Debye): 3.4627
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.1953
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1371.44
Zero-point vibrational energy (Hartree): 0.160286
Internal energy at 0 K (Hartree): -419.267891
Internal energy at 298.15 K (Hartree): -419.258693
Enthalpy at 298.15 K (Hartree): -419.257748
Free energy at 298.15 K (Hartree): -419.302179
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1852.5496400521
Atomization energy at 298.15 K (kcal/mol): -1863.6640794601
Atomization enthalpy at 298.15 K (kcal/mol): -1874.332359969
Atomization free energy at 298.15 K (kcal/mol): -1724.1945566291