Molecule SMILES: CC(C)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.48265, 1.90197, 1.5447
Dipole moment mu (Debye): 1.7947
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 942.9924
Zero-point vibrational energy (Hartree): 0.150583
Internal energy at 0 K (Hartree): -347.750596
Internal energy at 298.15 K (Hartree): -347.741627
Enthalpy at 298.15 K (Hartree): -347.740682
Free energy at 298.15 K (Hartree): -347.783579
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -1729.341385447
Atomization energy at 298.15 K (kcal/mol): -1739.7115991811
Atomization enthalpy at 298.15 K (kcal/mol): -1749.787511194
Atomization free energy at 298.15 K (kcal/mol): -1609.910735022