Molecule SMILES: OCC1(CC(=O)O1)C#C
Rotational constants A, B, C (GHz): 2.45409, 1.34111, 1.0516
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1141.6169
Zero-point vibrational energy (Hartree): 0.11013
Internal energy at 0 K (Hartree): -457.74587
Internal energy at 298.15 K (Hartree): -457.737226
Enthalpy at 298.15 K (Hartree): -457.736282
Free energy at 298.15 K (Hartree): -457.779435
Heat capacity at 298.15 K (cal/mol K): 31.815
Atomization energy at 0 K (kcal/mol): -1549.8612612671
Atomization energy at 298.15 K (kcal/mol): -1557.7691296851
Atomization enthalpy at 298.15 K (kcal/mol): -1566.0660536831
Atomization free energy at 298.15 K (kcal/mol): -1447.898578875