Molecule SMILES: OCC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 3.45031, 0.72478, 0.61609
Dipole moment mu (Debye): 2.8972
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1695.8616
Zero-point vibrational energy (Hartree): 0.098625
Internal energy at 0 K (Hartree): -399.495334
Internal energy at 298.15 K (Hartree): -399.48588
Enthalpy at 298.15 K (Hartree): -399.484936
Free energy at 298.15 K (Hartree): -399.530349
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1517.395200625
Atomization energy at 298.15 K (kcal/mol): -1523.9068615181
Atomization enthalpy at 298.15 K (kcal/mol): -1531.610789511
Atomization free energy at 298.15 K (kcal/mol): -1423.2318275941