Molecule SMILES: NC(C#N)C1CCCO1
Rotational constants A, B, C (GHz): 2.39233, 1.42385, 1.16301
Dipole moment mu (Debye): 4.5276
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1139.0275
Zero-point vibrational energy (Hartree): 0.161181
Internal energy at 0 K (Hartree): -419.21976
Internal energy at 298.15 K (Hartree): -419.21089
Enthalpy at 298.15 K (Hartree): -419.209946
Free energy at 298.15 K (Hartree): -419.253733
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1822.347004373
Atomization energy at 298.15 K (kcal/mol): -1833.667266733
Atomization enthalpy at 298.15 K (kcal/mol): -1844.336174751
Atomization free energy at 298.15 K (kcal/mol): -1693.794255615