Molecule SMILES: C#CCC1=CCOC1=O
Rotational constants A, B, C (GHz): 3.44548, 1.11959, 0.85388
Dipole moment mu (Debye): 4.1026
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1270.0353
Zero-point vibrational energy (Hartree): 0.111761
Internal energy at 0 K (Hartree): -420.643661
Internal energy at 298.15 K (Hartree): -420.635509
Enthalpy at 298.15 K (Hartree): -420.634565
Free energy at 298.15 K (Hartree): -420.677131
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1622.4000466491
Atomization energy at 298.15 K (kcal/mol): -1630.617277004
Atomization enthalpy at 298.15 K (kcal/mol): -1638.914201002
Atomization free energy at 298.15 K (kcal/mol): -1520.633774574