Molecule SMILES: CCCNC(C#N)C#N
Rotational constants A, B, C (GHz): 2.76803, 0.79164, 0.64077
Dipole moment mu (Debye): 4.323
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1722.8636
Zero-point vibrational energy (Hartree): 0.146647
Internal energy at 0 K (Hartree): -398.136499
Internal energy at 298.15 K (Hartree): -398.126323
Enthalpy at 298.15 K (Hartree): -398.125379
Free energy at 298.15 K (Hartree): -398.172834
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1758.1716589431
Atomization energy at 298.15 K (kcal/mol): -1767.7838418051
Atomization enthalpy at 298.15 K (kcal/mol): -1777.859753818
Atomization free energy at 298.15 K (kcal/mol): -1637.7344840821