Molecule SMILES: C#CCCOCC=O
Rotational constants A, B, C (GHz): 15.65264, 0.61251, 0.59602
Dipole moment mu (Debye): 2.1806
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1745.3978
Zero-point vibrational energy (Hartree): 0.126145
Internal energy at 0 K (Hartree): -383.699986
Internal energy at 298.15 K (Hartree): -383.690519
Enthalpy at 298.15 K (Hartree): -383.689575
Free energy at 298.15 K (Hartree): -383.735769
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1561.2499221081
Atomization energy at 298.15 K (kcal/mol): -1569.529903363
Atomization enthalpy at 298.15 K (kcal/mol): -1578.420450875
Atomization free energy at 298.15 K (kcal/mol): -1456.691234983