Molecule SMILES: CCC(C)(C#C)C1CO1
Rotational constants A, B, C (GHz): 1.85979, 1.49489, 1.1367
Dipole moment mu (Debye): 1.7224
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1230.7517
Zero-point vibrational energy (Hartree): 0.179184
Internal energy at 0 K (Hartree): -387.036056
Internal energy at 298.15 K (Hartree): -387.025716
Enthalpy at 298.15 K (Hartree): -387.024772
Free energy at 298.15 K (Hartree): -387.07121
Heat capacity at 298.15 K (cal/mol K): 38.279
Atomization energy at 0 K (kcal/mol): -2004.279433725
Atomization energy at 298.15 K (kcal/mol): -2016.4556183611
Atomization enthalpy at 298.15 K (kcal/mol): -2028.310518389
Atomization free energy at 298.15 K (kcal/mol): -1863.7130251621