Molecule SMILES: CC#CCOC(=O)C=O
Rotational constants A, B, C (GHz): 3.31025, 0.7275, 0.71349
Dipole moment mu (Debye): 2.2654
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1642.8253
Zero-point vibrational energy (Hartree): 0.108615
Internal energy at 0 K (Hartree): -457.762595
Internal energy at 298.15 K (Hartree): -457.752473
Enthalpy at 298.15 K (Hartree): -457.751529
Free energy at 298.15 K (Hartree): -457.801311
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1560.3563492921
Atomization energy at 298.15 K (kcal/mol): -1567.336759408
Atomization enthalpy at 298.15 K (kcal/mol): -1575.6336834061
Atomization free energy at 298.15 K (kcal/mol): -1461.625965759