Molecule SMILES: CC1(CCOC1=O)C#C
Rotational constants A, B, C (GHz): 2.05623, 1.63488, 1.4272
Dipole moment mu (Debye): 4.0423
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1035.6655
Zero-point vibrational energy (Hartree): 0.135013
Internal energy at 0 K (Hartree): -421.841354
Internal energy at 298.15 K (Hartree): -421.832697
Enthalpy at 298.15 K (Hartree): -421.831753
Free energy at 298.15 K (Hartree): -421.874463
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1746.1115634721
Atomization energy at 298.15 K (kcal/mol): -1755.78900727
Atomization enthalpy at 298.15 K (kcal/mol): -1765.271923278
Atomization free energy at 298.15 K (kcal/mol): -1630.747798876