Molecule SMILES: CCC(OCC#C)C#N
Rotational constants A, B, C (GHz): 2.07077, 1.0306, 0.72241
Dipole moment mu (Debye): 3.2451
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1547.8126
Zero-point vibrational energy (Hartree): 0.144208
Internal energy at 0 K (Hartree): -401.915316
Internal energy at 298.15 K (Hartree): -401.905004
Enthalpy at 298.15 K (Hartree): -401.90406
Free energy at 298.15 K (Hartree): -401.951516
Heat capacity at 298.15 K (cal/mol K): 35.891
Atomization energy at 0 K (kcal/mol): -1780.2524456351
Atomization energy at 298.15 K (kcal/mol): -1789.7799147821
Atomization enthalpy at 298.15 K (kcal/mol): -1799.855826795
Atomization free energy at 298.15 K (kcal/mol): -1660.0907472251