Molecule SMILES: NC(=O)C12CCCC1N2
Rotational constants A, B, C (GHz): 3.21182, 1.32387, 1.09929
Dipole moment mu (Debye): 2.9987
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1141.2707
Zero-point vibrational energy (Hartree): 0.161922
Internal energy at 0 K (Hartree): -419.242696
Internal energy at 298.15 K (Hartree): -419.234523
Enthalpy at 298.15 K (Hartree): -419.233578
Free energy at 298.15 K (Hartree): -419.275414
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1836.7395507971
Atomization energy at 298.15 K (kcal/mol): -1848.49718693
Atomization enthalpy at 298.15 K (kcal/mol): -1859.165467439
Atomization free energy at 298.15 K (kcal/mol): -1707.399278244