Molecule SMILES: O=C1OCC11OC1C#C
Rotational constants A, B, C (GHz): 2.95085, 1.37257, 1.07657
Dipole moment mu (Debye): 3.6635
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1075.7703
Zero-point vibrational energy (Hartree): 0.087024
Internal energy at 0 K (Hartree): -456.514578
Internal energy at 298.15 K (Hartree): -456.506753
Enthalpy at 298.15 K (Hartree): -456.505809
Free energy at 298.15 K (Hartree): -456.547336
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1405.066069553
Atomization energy at 298.15 K (kcal/mol): -1411.710762354
Atomization enthalpy at 298.15 K (kcal/mol): -1418.821694342
Atomization free energy at 298.15 K (kcal/mol): -1315.9679491701