Molecule SMILES: NCC(NCCO)C#N
Rotational constants A, B, C (GHz): 1.92183, 1.00628, 0.74727
Dipole moment mu (Debye): 5.9382
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1565.1692
Zero-point vibrational energy (Hartree): 0.171389
Internal energy at 0 K (Hartree): -436.452785
Internal energy at 298.15 K (Hartree): -436.442424
Enthalpy at 298.15 K (Hartree): -436.44148
Free energy at 298.15 K (Hartree): -436.489069
Heat capacity at 298.15 K (cal/mol K): 36.68
Atomization energy at 0 K (kcal/mol): -1819.62549784
Atomization energy at 298.15 K (kcal/mol): -1830.8980695161
Atomization enthalpy at 298.15 K (kcal/mol): -1842.159973539
Atomization free energy at 298.15 K (kcal/mol): -1685.529334576