Molecule SMILES: CC(=O)C(=NC)N1CC1
Rotational constants A, B, C (GHz): 2.10539, 1.49898, 0.98539
Dipole moment mu (Debye): 2.0864
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1250.5579
Zero-point vibrational energy (Hartree): 0.156439
Internal energy at 0 K (Hartree): -419.190617
Internal energy at 298.15 K (Hartree): -419.180615
Enthalpy at 298.15 K (Hartree): -419.179671
Free energy at 298.15 K (Hartree): -419.226458
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1804.059509586
Atomization energy at 298.15 K (kcal/mol): -1814.669431758
Atomization enthalpy at 298.15 K (kcal/mol): -1825.338339776
Atomization free energy at 298.15 K (kcal/mol): -1676.67894764