Molecule SMILES: NC(=O)N1CCCC1=N
Rotational constants A, B, C (GHz): 2.68104, 1.51653, 0.99853
Dipole moment mu (Debye): 5.8113
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1161.1013
Zero-point vibrational energy (Hartree): 0.150491
Internal energy at 0 K (Hartree): -435.333552
Internal energy at 298.15 K (Hartree): -435.325207
Enthalpy at 298.15 K (Hartree): -435.324263
Free energy at 298.15 K (Hartree): -435.366655
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1745.148337157
Atomization energy at 298.15 K (kcal/mol): -1755.908861489
Atomization enthalpy at 298.15 K (kcal/mol): -1765.984773502
Atomization free energy at 298.15 K (kcal/mol): -1622.427029536