Molecule SMILES: CCC1OC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.45267, 1.19058, 0.89279
Dipole moment mu (Debye): 4.3499
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1311.4242
Zero-point vibrational energy (Hartree): 0.121044
Internal energy at 0 K (Hartree): -400.70271
Internal energy at 298.15 K (Hartree): -400.693299
Enthalpy at 298.15 K (Hartree): -400.692355
Free energy at 298.15 K (Hartree): -400.737247
Heat capacity at 298.15 K (cal/mol K): 33.662
Atomization energy at 0 K (kcal/mol): -1647.1828870951
Atomization energy at 298.15 K (kcal/mol): -1655.4986363631
Atomization enthalpy at 298.15 K (kcal/mol): -1664.388556366
Atomization free energy at 298.15 K (kcal/mol): -1539.3486029901