Molecule SMILES: CC(C)(C#CCCO)O
Rotational constants A, B, C (GHz): 3.90689, 0.56049, 0.54798
Dipole moment mu (Debye): 0.7897
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 2103.3142
Zero-point vibrational energy (Hartree): 0.17837
Internal energy at 0 K (Hartree): -424.199259
Internal energy at 298.15 K (Hartree): -424.187673
Enthalpy at 298.15 K (Hartree): -424.186729
Free energy at 298.15 K (Hartree): -424.237742
Heat capacity at 298.15 K (cal/mol K): 40.747
Atomization energy at 0 K (kcal/mol): -1970.0149322891
Atomization energy at 298.15 K (kcal/mol): -1981.4086132021
Atomization enthalpy at 298.15 K (kcal/mol): -1993.26351323
Atomization free energy at 298.15 K (kcal/mol): -1831.2814775151