Molecule SMILES: COC(C#C)(C#C)C#N
Rotational constants A, B, C (GHz): 1.70415, 1.52872, 1.3399
Dipole moment mu (Debye): 4.7441
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1096.742
Zero-point vibrational energy (Hartree): 0.096048
Internal energy at 0 K (Hartree): -399.450284
Internal energy at 298.15 K (Hartree): -399.440563
Enthalpy at 298.15 K (Hartree): -399.439618
Free energy at 298.15 K (Hartree): -399.484686
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1489.1259201751
Atomization energy at 298.15 K (kcal/mol): -1495.4700361651
Atomization enthalpy at 298.15 K (kcal/mol): -1503.173336649
Atomization free energy at 298.15 K (kcal/mol): -1394.5778841271