Molecule SMILES: N=C1NCCCCC1=O
Rotational constants A, B, C (GHz): 2.26988, 1.70266, 1.11834
Dipole moment mu (Debye): 5.7386
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1116.0037
Zero-point vibrational energy (Hartree): 0.161443
Internal energy at 0 K (Hartree): -419.229571
Internal energy at 298.15 K (Hartree): -419.221015
Enthalpy at 298.15 K (Hartree): -419.220071
Free energy at 298.15 K (Hartree): -419.263396
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1828.503495172
Atomization energy at 298.15 K (kcal/mol): -1840.0207953581
Atomization enthalpy at 298.15 K (kcal/mol): -1850.689703376
Atomization free energy at 298.15 K (kcal/mol): -1699.857875082