Molecule SMILES: NC(=N)C(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.41838, 1.12004, 0.92644
Dipole moment mu (Debye): 1.4336
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1255.4961
Zero-point vibrational energy (Hartree): 0.135618
Internal energy at 0 K (Hartree): -455.138194
Internal energy at 298.15 K (Hartree): -455.129094
Enthalpy at 298.15 K (Hartree): -455.12815
Free energy at 298.15 K (Hartree): -455.173119
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1634.83037243
Atomization energy at 298.15 K (kcal/mol): -1644.228574723
Atomization enthalpy at 298.15 K (kcal/mol): -1653.711490731
Atomization free energy at 298.15 K (kcal/mol): -1519.98995034