Molecule SMILES: CCCC(C)(OC)C#N
Rotational constants A, B, C (GHz): 2.30464, 1.00867, 0.87348
Dipole moment mu (Debye): 3.4145
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1490.6301
Zero-point vibrational energy (Hartree): 0.191063
Internal energy at 0 K (Hartree): -404.362156
Internal energy at 298.15 K (Hartree): -404.350976
Enthalpy at 298.15 K (Hartree): -404.350032
Free energy at 298.15 K (Hartree): -404.398528
Heat capacity at 298.15 K (cal/mol K): 39.693
Atomization energy at 0 K (kcal/mol): -2059.9633273671
Atomization energy at 298.15 K (kcal/mol): -2072.5003296781
Atomization enthalpy at 298.15 K (kcal/mol): -2084.948225711
Atomization free energy at 298.15 K (kcal/mol): -1913.1676369611