Molecule SMILES: CCCC(OC=O)C#N
Rotational constants A, B, C (GHz): 1.78482, 1.05121, 0.69024
Dipole moment mu (Debye): 4.4572
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2985
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1607.2062
Zero-point vibrational energy (Hartree): 0.144982
Internal energy at 0 K (Hartree): -439.120926
Internal energy at 298.15 K (Hartree): -439.110718
Enthalpy at 298.15 K (Hartree): -439.109773
Free energy at 298.15 K (Hartree): -439.157856
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1772.5987183621
Atomization energy at 298.15 K (kcal/mol): -1782.1908209361
Atomization enthalpy at 298.15 K (kcal/mol): -1792.2661054401
Atomization free energy at 298.15 K (kcal/mol): -1652.63907785