Molecule SMILES: O=C1CC2OC12C#C
Rotational constants A, B, C (GHz): 3.47931, 1.98297, 1.42466
Dipole moment mu (Debye): 2.7578
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 833.3833
Zero-point vibrational energy (Hartree): 0.081308
Internal energy at 0 K (Hartree): -381.27428
Internal energy at 298.15 K (Hartree): -381.267352
Enthalpy at 298.15 K (Hartree): -381.266408
Free energy at 298.15 K (Hartree): -381.305451
Heat capacity at 298.15 K (cal/mol K): 25.738
Atomization energy at 0 K (kcal/mol): -1294.800815582
Atomization energy at 298.15 K (kcal/mol): -1301.1198312121
Atomization enthalpy at 298.15 K (kcal/mol): -1307.638394704
Atomization free energy at 298.15 K (kcal/mol): -1214.089980493