Molecule SMILES: OCC1(O)CC1(O)C#C
Rotational constants A, B, C (GHz): 3.05309, 1.15835, 0.98184
Dipole moment mu (Debye): 1.6295
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1217.6591
Zero-point vibrational energy (Hartree): 0.131515
Internal energy at 0 K (Hartree): -458.893128
Internal energy at 298.15 K (Hartree): -458.883144
Enthalpy at 298.15 K (Hartree): -458.8822
Free energy at 298.15 K (Hartree): -458.927499
Heat capacity at 298.15 K (cal/mol K): 37.163
Atomization energy at 0 K (kcal/mol): -1641.9243616751
Atomization energy at 298.15 K (kcal/mol): -1650.768473521
Atomization enthalpy at 298.15 K (kcal/mol): -1660.251389529
Atomization free energy at 298.15 K (kcal/mol): -1527.0964897651