Molecule SMILES: C#CCC12OC3C1CC23
Rotational constants A, B, C (GHz): 3.69357, 1.23148, 1.14481
Dipole moment mu (Debye): 1.9703
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1112.3624
Zero-point vibrational energy (Hartree): 0.134326
Internal energy at 0 K (Hartree): -384.560792
Internal energy at 298.15 K (Hartree): -384.553079
Enthalpy at 298.15 K (Hartree): -384.552135
Free energy at 298.15 K (Hartree): -384.593329
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1706.732236177
Atomization energy at 298.15 K (kcal/mol): -1717.0026759801
Atomization enthalpy at 298.15 K (kcal/mol): -1726.485591988
Atomization free energy at 298.15 K (kcal/mol): -1591.265560105