Molecule SMILES: CCCC(O)(CN)C#N
Rotational constants A, B, C (GHz): 2.56452, 0.98409, 0.8433
Dipole moment mu (Debye): 4.1501
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1486.0283
Zero-point vibrational energy (Hartree): 0.181528
Internal energy at 0 K (Hartree): -420.422905
Internal energy at 298.15 K (Hartree): -420.412268
Enthalpy at 298.15 K (Hartree): -420.411324
Free energy at 298.15 K (Hartree): -420.458634
Heat capacity at 298.15 K (cal/mol K): 38.578
Atomization energy at 0 K (kcal/mol): -1949.4797002641
Atomization energy at 298.15 K (kcal/mol): -1961.468259709
Atomization enthalpy at 298.15 K (kcal/mol): -1973.323159737
Atomization free energy at 298.15 K (kcal/mol): -1808.6578955381