Molecule SMILES: CCCC(NCC)C#N
Rotational constants A, B, C (GHz): 1.40515, 1.12716, 0.66056
Dipole moment mu (Debye): 4.9256
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1770.5283
Zero-point vibrational energy (Hartree): 0.204323
Internal energy at 0 K (Hartree): -384.481379
Internal energy at 298.15 K (Hartree): -384.470061
Enthalpy at 298.15 K (Hartree): -384.469116
Free energy at 298.15 K (Hartree): -384.519117
Heat capacity at 298.15 K (cal/mol K): 39.645
Atomization energy at 0 K (kcal/mol): -2122.505894379
Atomization energy at 298.15 K (kcal/mol): -2135.8448531921
Atomization enthalpy at 298.15 K (kcal/mol): -2148.885117721
Atomization free energy at 298.15 K (kcal/mol): -1969.829817134