Molecule SMILES: CCCC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.1404, 0.98581, 0.71038
Dipole moment mu (Debye): 3.8627
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.3075
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1687.9268
Zero-point vibrational energy (Hartree): 0.215539
Internal energy at 0 K (Hartree): -368.449339
Internal energy at 298.15 K (Hartree): -368.438008
Enthalpy at 298.15 K (Hartree): -368.437064
Free energy at 298.15 K (Hartree): -368.486357
Heat capacity at 298.15 K (cal/mol K): 40.633
Atomization energy at 0 K (kcal/mol): -2251.0046773631
Atomization energy at 298.15 K (kcal/mol): -2265.2246588121
Atomization enthalpy at 298.15 K (kcal/mol): -2278.858546855
Atomization free energy at 298.15 K (kcal/mol): -2091.4994196711