Molecule SMILES: CCCC(C)(O)C#N
Rotational constants A, B, C (GHz): 3.35733, 1.1567, 1.05486
Dipole moment mu (Debye): 3.4555
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1213.5754
Zero-point vibrational energy (Hartree): 0.16292
Internal energy at 0 K (Hartree): -365.085162
Internal energy at 298.15 K (Hartree): -365.075395
Enthalpy at 298.15 K (Hartree): -365.074451
Free energy at 298.15 K (Hartree): -365.119522
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -1790.3377702831
Atomization energy at 298.15 K (kcal/mol): -1801.0951570701
Atomization enthalpy at 298.15 K (kcal/mol): -1811.764692597
Atomization free energy at 298.15 K (kcal/mol): -1664.7776119461