Molecule SMILES: CC1(C#C)C2OC1C2O
Rotational constants A, B, C (GHz): 2.21543, 1.96497, 1.18322
Dipole moment mu (Debye): 2.0629
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1034.9373
Zero-point vibrational energy (Hartree): 0.133356
Internal energy at 0 K (Hartree): -421.716187
Internal energy at 298.15 K (Hartree): -421.707868
Enthalpy at 298.15 K (Hartree): -421.706924
Free energy at 298.15 K (Hartree): -421.748454
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1667.5681444691
Atomization energy at 298.15 K (kcal/mol): -1677.4576863091
Atomization enthalpy at 298.15 K (kcal/mol): -1686.9406023171
Atomization free energy at 298.15 K (kcal/mol): -1551.676017295