Molecule SMILES: C#CC(C#C)OC1CC1
Rotational constants A, B, C (GHz): 2.66677, 1.13617, 0.84048
Dipole moment mu (Debye): 1.1427
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1356.4565
Zero-point vibrational energy (Hartree): 0.131762
Internal energy at 0 K (Hartree): -384.577311
Internal energy at 298.15 K (Hartree): -384.567806
Enthalpy at 298.15 K (Hartree): -384.566862
Free energy at 298.15 K (Hartree): -384.61243
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1717.0980573481
Atomization energy at 298.15 K (kcal/mol): -1726.244001023
Atomization enthalpy at 298.15 K (kcal/mol): -1735.726917031
Atomization free energy at 298.15 K (kcal/mol): -1603.251609514