Molecule SMILES: NC(CCCO)C#N
Rotational constants A, B, C (GHz): 5.27635, 0.77829, 0.70228
Dipole moment mu (Debye): 4.6423
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1538.0907
Zero-point vibrational energy (Hartree): 0.153103
Internal energy at 0 K (Hartree): -381.120277
Internal energy at 298.15 K (Hartree): -381.110612
Enthalpy at 298.15 K (Hartree): -381.109668
Free energy at 298.15 K (Hartree): -381.155395
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1663.768577474
Atomization energy at 298.15 K (kcal/mol): -1673.700789926
Atomization enthalpy at 298.15 K (kcal/mol): -1683.777329448
Atomization free energy at 298.15 K (kcal/mol): -1545.061444926