Molecule SMILES: OCC1C(O)C1CC#C
Rotational constants A, B, C (GHz): 3.67524, 0.86361, 0.81754
Dipole moment mu (Debye): 3.0598
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1449.0298
Zero-point vibrational energy (Hartree): 0.157558
Internal energy at 0 K (Hartree): -422.962725
Internal energy at 298.15 K (Hartree): -422.953058
Enthalpy at 298.15 K (Hartree): -422.952114
Free energy at 298.15 K (Hartree): -422.997704
Heat capacity at 298.15 K (cal/mol K): 35.934
Atomization energy at 0 K (kcal/mol): -1821.930338397
Atomization energy at 298.15 K (kcal/mol): -1832.7511035931
Atomization enthalpy at 298.15 K (kcal/mol): -1843.420011611
Atomization free energy at 298.15 K (kcal/mol): -1694.3690538591