Molecule SMILES: O=C1COCC(O1)C#C
Rotational constants A, B, C (GHz): 2.6127, 1.4438, 1.16536
Dipole moment mu (Debye): 3.4747
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1066.0097
Zero-point vibrational energy (Hartree): 0.111731
Internal energy at 0 K (Hartree): -457.747354
Internal energy at 298.15 K (Hartree): -457.739326
Enthalpy at 298.15 K (Hartree): -457.738382
Free energy at 298.15 K (Hartree): -457.780474
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1550.7924846231
Atomization energy at 298.15 K (kcal/mol): -1559.086898585
Atomization enthalpy at 298.15 K (kcal/mol): -1567.383822583
Atomization free energy at 298.15 K (kcal/mol): -1448.5505607261