Molecule SMILES: C#CC1COCCO1
Rotational constants A, B, C (GHz): 4.6957, 1.49459, 1.20657
Dipole moment mu (Debye): 0.3579
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 975.5928
Zero-point vibrational energy (Hartree): 0.130725
Internal energy at 0 K (Hartree): -383.694393
Internal energy at 298.15 K (Hartree): -383.687112
Enthalpy at 298.15 K (Hartree): -383.686168
Free energy at 298.15 K (Hartree): -383.725804
Heat capacity at 298.15 K (cal/mol K): 27.76
Atomization energy at 0 K (kcal/mol): -1557.740264271
Atomization energy at 298.15 K (kcal/mol): -1567.3919802001
Atomization enthalpy at 298.15 K (kcal/mol): -1576.282527712
Atomization free energy at 298.15 K (kcal/mol): -1450.438107798