Molecule SMILES: CCC(C#N)C(N)C#C
Rotational constants A, B, C (GHz): 2.20623, 1.21853, 0.83966
Dipole moment mu (Debye): 4.0531
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1385.7013
Zero-point vibrational energy (Hartree): 0.157263
Internal energy at 0 K (Hartree): -382.044435
Internal energy at 298.15 K (Hartree): -382.033983
Enthalpy at 298.15 K (Hartree): -382.033038
Free energy at 298.15 K (Hartree): -382.080102
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -1849.0048417111
Atomization energy at 298.15 K (kcal/mol): -1859.333012342
Atomization enthalpy at 298.15 K (kcal/mol): -1870.001292851
Atomization free energy at 298.15 K (kcal/mol): -1721.7711168711