Molecule SMILES: NC(CNCCO)C#N
Rotational constants A, B, C (GHz): 4.26374, 0.63144, 0.57152
Dipole moment mu (Debye): 3.3508
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1884.0988
Zero-point vibrational energy (Hartree): 0.171156
Internal energy at 0 K (Hartree): -436.450886
Internal energy at 298.15 K (Hartree): -436.440428
Enthalpy at 298.15 K (Hartree): -436.439484
Free energy at 298.15 K (Hartree): -436.487495
Heat capacity at 298.15 K (cal/mol K): 36.809
Atomization energy at 0 K (kcal/mol): -1818.433858249
Atomization energy at 298.15 K (kcal/mol): -1829.645561552
Atomization enthalpy at 298.15 K (kcal/mol): -1840.907465575
Atomization free energy at 298.15 K (kcal/mol): -1684.54163541