Molecule SMILES: COC(C)C#CCO
Rotational constants A, B, C (GHz): 5.19202, 0.76993, 0.70542
Dipole moment mu (Debye): 1.4092
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1614.3382
Zero-point vibrational energy (Hartree): 0.150165
Internal energy at 0 K (Hartree): -384.886883
Internal energy at 298.15 K (Hartree): -384.876596
Enthalpy at 298.15 K (Hartree): -384.875652
Free energy at 298.15 K (Hartree): -384.923675
Heat capacity at 298.15 K (cal/mol K): 34.358
Atomization energy at 0 K (kcal/mol): -1678.1868517671
Atomization energy at 298.15 K (kcal/mol): -1687.72938113
Atomization enthalpy at 298.15 K (kcal/mol): -1697.805920652
Atomization free energy at 298.15 K (kcal/mol): -1560.8903594511