Molecule SMILES: C#CC1(CCOCC1)O
Rotational constants A, B, C (GHz): 2.33632, 1.39318, 1.29833
Dipole moment mu (Debye): 1.713
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1100.1082
Zero-point vibrational energy (Hartree): 0.158818
Internal energy at 0 K (Hartree): -422.996922
Internal energy at 298.15 K (Hartree): -422.988226
Enthalpy at 298.15 K (Hartree): -422.987282
Free energy at 298.15 K (Hartree): -423.029708
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -1843.38926367
Atomization energy at 298.15 K (kcal/mol): -1854.8193401051
Atomization enthalpy at 298.15 K (kcal/mol): -1865.488248123
Atomization free energy at 298.15 K (kcal/mol): -1714.4518518951